ChemSpider 2D Image | (4'S,5aR,6S,7S,9aS)-4'-Hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one | C30H48O6

(4'S,5aR,6S,7S,9aS)-4'-Hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one

  • Molecular FormulaC30H48O6
  • Average mass504.698 Da
  • Monoisotopic mass504.345093 Da
  • ChemSpider ID553443

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4'S,5aR,6S,7S,9aS)-4'-Hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one
(4'S,5'R,5aR,6S,7S,9aS)-4'-Hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-on [German] [ACD/IUPAC Name]
(4'S,5'R,5aR,6S,7S,9aS)-4'-Hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one [ACD/IUPAC Name]
(4'S,5'R,5aR,6S,7S,9aS)-4'-Hydroxy-2,2,5a,7-tétraméthyl-5'-[(5aS,6S,8aS)-2,2,5a,6-tétraméthyl-3-oxooctahydro-2H-cyclopenta[b]oxépin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one [French] [ACD/IUPAC Name]
Spiro[1-benzoxepin-6(2H),2'(3'H)-furan]-3(4H)-one, octahydro-4'-hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-octahydro-2,2,5a,6-tetramethyl-3-oxo-2H-cyclopent[b]oxepin-6-yl]-, (4'S,5'R,5aR,6S,7S,9aS) - [ACD/Index Name]
spiro[1-benzoxepin-6(2H),2'(3'H)-furan]-3(4H)-one, octahydro-4'-hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-octahydro-2,2,5a,6-tetramethyl-3-oxo-2H-cyclopent[b]oxepin-6-yl]-, (5aR,6S,7S,9aS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459186/
rel-(4'R,5'S,5aS,6R,7R,9aR)-4'-hydroxy-2,2,5a,7-tetramethyl-5'-[(5aR,6R,8aR)-2,2,5a,6-tetramethyl-3-oxooctahydro-2H-cyclopenta[b]oxepin-6-yl]octahydro-2H,3'H-spiro[1-benzoxepine-6,2'-furan]-3(4H)-one
spiro[1-benzoxepin-6(2H),2'(3'H)-furan]-3(4H)-one, octahydro-4'-hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-octahydro-2,2,5a,6-tetramethyl-3-oxo-2H-cyclopent[b]oxepin-6-yl]-, (4'S,5'R,5aR,6S,7S,9aS)-
spiro[1-benzoxepin-6(2H),2'(3'H)-furan]-3(4H)-one, octahydro-4'-hydroxy-2,2,5a,7-tetramethyl-5'-[(5aS,6S,8aS)-octahydro-2,2,5a,6-tetramethyl-3-oxo-2H-cyclopent[b]oxepin-6-yl]-, (5'R,5aR,6S,7S,9aS)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 191.8±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.32
ACD/KOC (pH 5.5): 2450.71
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.32
ACD/KOC (pH 7.4): 2450.71
Polar Surface Area: 82 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 439.8±5.0 cm3

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