ChemSpider 2D Image | Methyl (1S,2S,3'R,3a'S,4R,7'S,7a'R)-2,3',7'-trihydroxy-3',4,7'-trimethyl-4-(3-methyl-2-buten-1-yl)-3,5-dioxooctahydrospiro[cyclopentane-1,5'-indene]-2-carboxylate | C23H34O7

Methyl (1S,2S,3'R,3a'S,4R,7'S,7a'R)-2,3',7'-trihydroxy-3',4,7'-trimethyl-4-(3-methyl-2-buten-1-yl)-3,5-dioxooctahydrospiro[cyclopentane-1,5'-indene]-2-carboxylate

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID28286681

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1S,2S,3'R,3a'S,4R,7'S,7a'R)-2,3',7'-Trihydroxy-3',4,7'-triméthyl-4-(3-méthyl-2-butén-1-yl)-3,5-dioxooctahydrospiro[cyclopentane-1,5'-indene]-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1S,2S,3'R,3a'S,4R,7'S,7a'R)-2,3',7'-trihydroxy-3',4,7'-trimethyl-4-(3-methyl-2-buten-1-yl)-3,5-dioxooctahydrospiro[cyclopentane-1,5'-indene]-2-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2S,3'R,3a'S,4R,7'S,7a'R)-2,3',7'-trihydroxy-3',4,7'-trimethyl-4-(3-methyl-2-buten-1-yl)-3,5-dioxooctahydrospiro[cyclopentane-1,5'-indene]-2-carboxylat [German] [ACD/IUPAC Name]
Spiro[cyclopentane-1,5'-[5H]indene]-2-carboxylic acid, octahydro-2,3',7'-trihydroxy-3',4,7'-trimethyl-4-(3-methyl-2-buten-1-yl)-3,5-dioxo-, methyl ester, (1S,2S,3'R,3a'S,4R,7'S,7a'R)- [ACD/Index Name]
biyouyanagiol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 186.1±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.83
ACD/KOC (pH 5.5): 821.56
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.71
ACD/KOC (pH 7.4): 810.40
Polar Surface Area: 121 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 334.9±5.0 cm3

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