ChemSpider 2D Image | (2R,6bR,9aR,11aR,11bR,12S,12aR)-7,9-Diacetoxy-2-(2-furyl)-5-hydroxy-1,6b,9a,12a-tetramethyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-2H,5H-cyclopenta[b]furo[2',3',4':4,5]naphtho[2,1-d]ox epin-12-yl (2E)-2-methyl-2-butenoate | C35H46O10

(2R,6bR,9aR,11aR,11bR,12S,12aR)-7,9-Diacetoxy-2-(2-furyl)-5-hydroxy-1,6b,9a,12a-tetramethyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-2H,5H-cyclopenta[b]furo[2',3',4':4,5]naphtho[2,1-d]ox epin-12-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC35H46O10
  • Average mass626.734 Da
  • Monoisotopic mass626.309082 Da
  • ChemSpider ID4944822

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 12 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de (2R,6bR,9aR,11aR,11bR,12S,12aR)-7,9-diacétoxy-2-(2-furyl)-5-hydroxy-1,6b,9a,12a-tétraméthyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tétradécahydro-2H,5H-cyclopenta[b]furo[ 2',3',4':4,5]naphto[2,1-d]oxépin-12-yle [French] [ACD/IUPAC Name]
(2R,6bR,9aR,11aR,11bR,12S,12aR)-7,9-Diacetoxy-2-(2-furyl)-5-hydroxy-1,6b,9a,12a-tetramethyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-2H,5H-cyclopenta[b]furo[2',3',4':4,5]naphtho[2,1-d]ox epin-12-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2R,6bR,9aR,11aR,11bR,12S,12aR)-7,9-Diacetoxy-2-(2-furyl)-5-hydroxy-1,6b,9a,12a-tetramethyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-2H,5H-cyclopenta[b]furo[2',3',4':4,5]naphtho[2,1-d]ox epin-12-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (2R,6bR,9aR,11aR,11bR,12S,12aR)-7,9-bis(acetyloxy)-2-(2-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-5-hydroxy-1,6b,9a,12a-tetramethyl-2H,5H-cyclopenta[b ]furo[2',3',4':4,5]naphth[2,1-d]oxepin-12-yl ester, (2E)- [ACD/Index Name]
2-Butenoic acid, 2-methyl-, (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-bis(acetyloxy)-2-(3-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-5-hydroxy-1,6b,9a,12a-tetramethyl-2H,5H-cyclopent(a)isobenzofuro(7,1-gh)(3)benzoxepin-12-yl ester, (2E)-
76689-93-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.7±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 162.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1744.05
ACD/KOC (pH 5.5): 7276.21
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1744.04
ACD/KOC (pH 7.4): 7276.15
Polar Surface Area: 131 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 492.6±5.0 cm3

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