ChemSpider 2D Image | (1R,3aS,5aS,9aS,9bR,10aR,10bS,10cS)-5a-(Hydroxymethyl)-1-isopropyl-3a,9b-dimethyl-1,2,3,3a,4,5,5a,6,8,9,9a,9b,10,10a,10b,10c-hexadecahydrocyclopropa[e]indeno[4,5-g]azulene-7-carboxylic acid | C25H38O3

(1R,3aS,5aS,9aS,9bR,10aR,10bS,10cS)-5a-(Hydroxymethyl)-1-isopropyl-3a,9b-dimethyl-1,2,3,3a,4,5,5a,6,8,9,9a,9b,10,10a,10b,10c-hexadecahydrocyclopropa[e]indeno[4,5-g]azulene-7-carboxylic acid

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID28637739

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(1R,3aS,5aS,9aS,9bR,10aR,10bS,10cS)-5a-(Hydroxymethyl)-1-isopropyl-3a,9b-dimethyl-1,2,3,3a,4,5,5a,6,8,9,9a,9b,10,10a,10b,10c-hexadecahydrocyclopropa[e]indeno[4,5-g]azulen-7-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,5aS,9aS,9bR,10aR,10bS,10cS)-5a-(Hydroxymethyl)-1-isopropyl-3a,9b-dimethyl-1,2,3,3a,4,5,5a,6,8,9,9a,9b,10,10a,10b,10c-hexadecahydrocyclopropa[e]indeno[4,5-g]azulene-7-carboxylic acid [ACD/IUPAC Name]
Acide (1R,3aS,5aS,9aS,9bR,10aR,10bS,10cS)-5a-(hydroxyméthyl)-1-isopropyl-3a,9b-diméthyl-1,2,3,3a,4,5,5a,6,8,9,9a,9b,10,10a,10b,10c-hexadécahydrocyclopropa[e]indéno[4,5-g]azulène-7-carboxylique [French] [ACD/IUPAC Name]
Cycloprop[e]indeno[4,5-g]azulene-7-carboxylic acid, 1,2,3,3a,4,5,5a,6,8,9,9a,9b,10,10a,10b,10c-hexadecahydro-5a-(hydroxymethyl)-3a,9b-dimethyl-1-(1-methylethyl)-, (1R,3aS,5aS,9aS,9bR,10aR,10bS,10cS)- [ACD/Index Name]
asperterpenoid A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 276.7±19.1 °C
Index of Refraction: 1.573
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 22503.67
ACD/KOC (pH 5.5): 34196.10
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 456.45
ACD/KOC (pH 7.4): 693.62
Polar Surface Area: 58 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 334.1±5.0 cm3

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