ChemSpider 2D Image | Casearborin A | C31H38O8

Casearborin A

  • Molecular FormulaC31H38O8
  • Average mass538.629 Da
  • Monoisotopic mass538.256653 Da
  • ChemSpider ID4509051

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,5R,6aS,7R,8R,10aS)-1,3-Diacetoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl 4-hydroxybenzoate [ACD/IUPAC Name]
(1S,3R,5R,6aS,7R,8R,10aS)-1,3-Diacetoxy-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphtho[1,8a-c]furan-5-yl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de (1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacétoxy-7,8-diméthyl-7-[(2E)-3-méthyl-2,4-pentadién-1-yl]-3,5,6,6a,7,8,9,10-octahydronaphto[1,8a-c]furan-5-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, (1S,3R,5R,6aS,7R,8R,10aS)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-yl ester [ACD/Index Name]
Casearborin A
(1S,3R,5R,6AS,7R,8R,10AS)-1,3-BIS(ACETYLOXY)-7,8-DIMETHYL-7-[(2E)-3-METHYLPENTA-2,4-DIEN-1-YL]-1H,3H,5H,6H,6AH,7H,8H,9H,10H-NAPHTHO[1,8A-C]FURAN-5-YL 4-HYDROXYBENZOATE
(1S,3R,5R,6AS,7R,8R,10AS)-1,3-BIS(ACETYLOXY)-7,8-DIMETHYL-7-[(2E)-3-METHYLPENTA-2,4-DIEN-1-YL]-1H,3H,5H,6H,6AH,8H,9H,10H-NAPHTHO[1,8A-C]FURAN-5-YL 4-HYDROXYBENZOATE
272771-14-9 [RN]
Benzoic acid,4-hydroxy-,(1S,3R,5R,6aS,7R,8R,10aS)-1,3-bis(acetyloxy)-3,5,6,6a,7,8,9,10-octahydro-7,8-dimethyl-7-[(2E)-3-methyl-2,4-pentadien-1-yl]-1H-naphtho[1,8a-c]furan-5-ylester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501177/

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

NSC703075 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 201.9±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 144.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40069.48
ACD/KOC (pH 5.5): 68539.11
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 32980.49
ACD/KOC (pH 7.4): 56413.35
Polar Surface Area: 108 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 437.5±5.0 cm3

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