ChemSpider 2D Image | [(1R,3'S,4b'R,8'S,8a'R,9'S,10'R)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acetic acid (n on-preferred name) | C22H28O8

[(1R,3'S,4b'R,8'S,8a'R,9'S,10'R)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acetic acid (n on-preferred name)

  • Molecular FormulaC22H28O8
  • Average mass420.453 Da
  • Monoisotopic mass420.178406 Da
  • ChemSpider ID110092153

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

[(1R,3'S,4b'R,8'S,8a'R,9'S,10'R)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acetic acid (n on-preferred name) [ACD/IUPAC Name]
[(1R,3'S,4b'R,8'S,8a'R,9'S,10'R)-10'-(Formyloxy)-3',9'-dihydroxy-2,4b',8'-trimethyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-decahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]essigsäure (no n-preferred name) [German] [ACD/IUPAC Name]
Acide [(1R,3'S,4b'R,8'S,8a'R,9'S,10'R)-10'-(formyloxy)-3',9'-dihydroxy-2,4b',8'-triméthyl-1',4'-dioxo-3',4',4b',5',6',7',8',8a',9',10'-décahydro-1'H-spiro[cyclopropane-1,2'-phenanthren]-8'-yl]acétique (non-preferred name) [French] [ACD/IUPAC Name]
Spiro[cyclopropane-1,2'(1'H)-phenanthrene]-8'-acetic acid, 10'-(formyloxy)-3',4',4'b,5',6',7',8',8'a,9',10'-decahydro-3',9'-dihydroxy-2,4'b,8'-trimethyl-1',4'-dioxo-, (1R,3'S,4'bR,8'S,8'aR,9'S,10'R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 654.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 227.9±25.0 °C
Index of Refraction: 1.602
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.85
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 297.8±5.0 cm3

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