ChemSpider 2D Image | (2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2E)-2-methyl-2-but enoate | C29H40O10

(2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2E)-2-methyl-2-but enoate

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID4946504

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de (2S,3R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-3-hydroxy-5,6-diméthyl-5-[(3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxi ran]-2-yle [French] [ACD/IUPAC Name]
(2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2E)-2-methyl-2-but enoate [ACD/IUPAC Name]
(2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-(2E)-2-methyl-2-but enoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]octahydro-3-hydroxy-5,6-dimethyl-5-[(3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]spiro[naphthalene-1(2H) ,2'-oxiran]-2-yl ester, (2E)- [ACD/Index Name]
(2S,3R,4AR,5S,6R,8S,8AR)-5-[(3AS,6AS)-2H,3H,3AH,6AH-FURO[2,3-B]FURAN-2-YL]-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]-3-HYDROXY-5,6-DIMETHYL-HEXAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-2-YL (2E)-2-METHYLBUT-2-ENOATE
(2S,3R,4AR,5S,6R,8S,8AR)-5-[(3AS,6AS)-2H,3H,3AH,6AH-FURO[2,3-B]FURAN-2-YL]-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]-3-HYDROXY-5,6-DIMETHYL-OCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-2-YL (2E)-2-METHYLBUT-2-ENOATE
129145-62-6 [RN]
2-BUTENOIC ACID,2-METHYL-,(1R,2S,3R,4AR,5S,6R,8S,8AR)-8-(ACETYLOXY)-8A-[(ACETYLOXY)METHYL]OCTAHYDRO-3-HYDROXY-5,6-DIMETHYL-5-[(2S,3AS,6AS)-2,3,3A,6A-TETRAHYDROFURO[2,3-B]FURAN-2-YL]SPIRO[NAPHTHALENE-1(2H),2'-OXIRAN]-2-YLESTER, (2E)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 201.4±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.16
ACD/KOC (pH 5.5): 866.02
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.16
ACD/KOC (pH 7.4): 866.02
Polar Surface Area: 130 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 425.4±5.0 cm3

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