ChemSpider 2D Image | Ajugamarin A1 | C29H40O10

Ajugamarin A1

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID4944870

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,4R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1R,4R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2'-oxiran ]-4-yl ester, (2E)- [ACD/Index Name]
Ajugamarin A1
(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-en
(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-4-yl (2E)-2-methylbut-2-enoate
(1R,4R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]-5-[(2S)-2-HYDROXY-2-(5-OXO-2H-FURAN-3-YL)ETHYL]-5,6-DIMETHYL-HEXAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-4-YL (2E)-2-METHYLBUT-2-ENOATE
[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
2-Butenoic acid, 2-methyl-, (1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)octahydro-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-4-yl ester, (2E)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 663.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 210.6±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.33
ACD/KOC (pH 5.5): 1246.74
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.33
ACD/KOC (pH 7.4): 1246.74
Polar Surface Area: 138 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 433.1±5.0 cm3

Click to predict properties on the Chemicalize site


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