ChemSpider 2D Image | (1S,4S,8S,10S)-8-Benzoyl-4-(2-hydroxy-2-propanyl)-9,9-dimethyl-1,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.0~2,6~]dodec-2(6)-ene-7,12-dione | C33H42O5

(1S,4S,8S,10S)-8-Benzoyl-4-(2-hydroxy-2-propanyl)-9,9-dimethyl-1,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

  • Molecular FormulaC33H42O5
  • Average mass518.684 Da
  • Monoisotopic mass518.303223 Da
  • ChemSpider ID552406

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4S,8S,10S)-8-Benzoyl-4-(2-hydroxy-2-propanyl)-9,9-dimethyl-1,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7,12-dion [German] [ACD/IUPAC Name]
(1S,4S,8S,10S)-8-Benzoyl-4-(2-hydroxy-2-propanyl)-9,9-dimethyl-1,10-bis(3-methyl-2-buten-1-yl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione [ACD/IUPAC Name]
(1S,4S,8S,10S)-8-Benzoyl-4-(2-hydroxy-2-propanyl)-9,9-diméthyl-1,10-bis(3-méthyl-2-butén-1-yl)-3-oxatricyclo[6.3.1.02,6]dodéc-2(6)-ène-7,12-dione [French] [ACD/IUPAC Name]
5,9-Methanocycloocta[b]furan-4,10(2H)-dione, 5-benzoyl-3,5,6,7,8,9-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-7,9-bis(3-methyl-2-buten-1-yl)-, (2S,5S,7S,9S)- [ACD/Index Name]
5,9-methanocycloocta[b]furan-4,10(2H)-dione, 5-benzoyl-3,5,6,7,8,9-hexahydro-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-7,9-bis(3-methyl-2-butenyl)-
5-benzoyl-2-(1-hydroxy-1-methylethyl)-6,6-dimethyl-7,9-bis(3-methylbut-2-en-1-yl)-3,5,6,7,8,9-hexahydro-5,9-methanocycloocta[b]furan-4,10(2H)-dione
8-Benzoyl-4-(1-hydroxy-1-methyl-ethyl)-9,9-dimethyl-1,10-bis-(3-methyl-but-2-enyl)-3-oxa-tricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
Ochrocarpinone C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 630.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 195.7±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 311769.44
ACD/KOC (pH 5.5): 297892.50
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 311769.44
ACD/KOC (pH 7.4): 297892.50
Polar Surface Area: 81 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 449.0±5.0 cm3

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