ChemSpider 2D Image | (+)-Caribenol A | C19H26O3

(+)-Caribenol A

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID21194015

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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(+)-Caribenol A
(3S,5aR,6S,7aR,10aS,10bS)-10b-Hydroxy-3,6,9,10a-tetramethyl-3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-on [German] [ACD/IUPAC Name]
(3S,5aR,6S,7aR,10aS,10bS)-10b-Hydroxy-3,6,9,10a-tetramethyl-3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one [ACD/IUPAC Name]
(3S,5aR,6S,7aR,10aS,10bS)-10b-Hydroxy-3,6,9,10a-tétraméthyl-3,4,5,5a,6,7,7a,10,10a,10b-décahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulén-2-one [French] [ACD/IUPAC Name]
2H-Azuleno[4,5,6-cd]isobenzofuran-2-one, 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-10b-hydroxy-3,6,9,10a-tetramethyl-, (3S,5aR,6S,7aR,10aS,10bS)- [ACD/Index Name]
caribenol A
  • Miscellaneous

    • Chemical Class:

      A terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2<element>H</element>-1-oxabenzo[<ital>cd</ital>]cyclopenta[<ital>h</ital>]azulen-2-one substituted by a hydroxy group at position 10b an d methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral <ital>Pseudopterogorgia elisabethae</ital> and exhibits antitubercular and antimalarial activity. ChEBI CHEBI:65580
      A terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b an; d methyl groups at positions 3, 6, 9 and 10 a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65580
      A terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. ChEBI CHEBI:65580

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 192.2±21.5 °C
Index of Refraction: 1.572
Molar Refractivity: 84.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 578.10
ACD/KOC (pH 5.5): 3300.98
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.04
ACD/KOC (pH 7.4): 3300.68
Polar Surface Area: 47 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 256.1±5.0 cm3

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