ChemSpider 2D Image | (1S,2R,6S,10E,11aS,13S,14aR)-1,13-Dihydroxy-2-[(4-methoxybenzyl)sulfinyl]-6-methyl-1,2,3,6,7,8,9,11a,12,13,14,14a-dodecahydro-4H-cyclopenta[f]oxacyclotridecin-4-one | C24H34O6S

(1S,2R,6S,10E,11aS,13S,14aR)-1,13-Dihydroxy-2-[(4-methoxybenzyl)sulfinyl]-6-methyl-1,2,3,6,7,8,9,11a,12,13,14,14a-dodecahydro-4H-cyclopenta[f]oxacyclotridecin-4-one

  • Molecular FormulaC24H34O6S
  • Average mass450.588 Da
  • Monoisotopic mass450.207611 Da
  • ChemSpider ID23207400

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,2R,6S,10E,11aS,13S,14aR)-1,13-Dihydroxy-2-[(4-methoxybenzyl)sulfinyl]-6-methyl-1,2,3,6,7,8,9,11a,12,13,14,14a-dodecahydro-4H-cyclopenta[f]oxacyclotridecin-4-on [German] [ACD/IUPAC Name]
(1S,2R,6S,10E,11aS,13S,14aR)-1,13-Dihydroxy-2-[(4-methoxybenzyl)sulfinyl]-6-methyl-1,2,3,6,7,8,9,11a,12,13,14,14a-dodecahydro-4H-cyclopenta[f]oxacyclotridecin-4-one [ACD/IUPAC Name]
(1S,2R,6S,10E,11aS,13S,14aR)-1,13-Dihydroxy-2-[(4-méthoxybenzyl)sulfinyl]-6-méthyl-1,2,3,6,7,8,9,11a,12,13,14,14a-dodécahydro-4H-cyclopenta[f]oxacyclotridécin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopent[f]oxacyclotridecin-4-one, 1,2,3,6,7,8,9,11a,12,13,14,14a-dodecahydro-1,13-dihydroxy-2-[[(4-methoxyphenyl)methyl]sulfinyl]-6-methyl-, (1S,2R,6S,10E,11aS,13S,14aR)- [ACD/Index Name]
2,4-Dihydroxy-5-(4-methoxy-phenylmethanesulfinyl)-9-methyl-1,2,3,3a,4,5,6,9,10,11,12,14a-dodecahydro-8-oxa-cyclopentacyclotridecen-7-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.17
ACD/KOC (pH 5.5): 557.37
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.17
ACD/KOC (pH 7.4): 557.37
Polar Surface Area: 112 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 356.8±5.0 cm3

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