ChemSpider 2D Image | (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-[(3-carboxypropanoyl)oxy]-4,8-dimethyl-2,6,8-decatrienoic acid | C33H46O10

(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-[(3-carboxypropanoyl)oxy]-4,8-dimethyl-2,6,8-decatrienoic acid

  • Molecular FormulaC33H46O10
  • Average mass602.712 Da
  • Monoisotopic mass602.309082 Da
  • ChemSpider ID23329990

  • 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

(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-[(3-carboxypropanoyl)oxy]-4,8-dimethyl-2,6,8-decatrienoic acid [ACD/IUPAC Name]
(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-[(3-carboxypropanoyl)oxy]-4,8-dimethyl-2,6,8-decatriensäure [German] [ACD/IUPAC Name]
Acide (2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-carboxy-3-méthyl-1,3-butadién-1-yl]-3,9-diméthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-5-[(3-carboxypropanoyl)oxy]-4,8-diméthyl-2,6,8-décatriénoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(1S,2E,4E)-6-[(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-[(1S,2E)-3-carboxy-1-methyl-2-propen-1-yl]-4-methyl -2,4-hexadien-1-yl] ester [ACD/Index Name]
(2E,4S,5S,6E,8E)-10-{(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-[(3-carboxypropanoyl)oxy]-4,8-dimethyldeca-2,6,8-trienoic acid
butanedioic acid, mono[(1S,2E,4E)-6-[(2R,3S,6S,8R,9S)-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-[(1S,2E)-3-carboxy-1-methyl-2-propen-1-yl]-4-methyl-2,4-hexadien-1-yl] ester
Succinic acid mono-{(2E,4E)-(S)-1-((E)-(S)-3-carboxy-1-methyl-allyl)-6-[(2R,3S,6S,8R,9S)-8-(4-carboxy-3-methyl-buta-1,3-dienyl)-3,9-dimethyl-1,7-dioxa-spiro[5.5]undec-2-yl]-4-methyl-hexa-2,4-dienyl} ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 802.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 126.8±6.0 kJ/mol
Flash Point: 250.2±27.8 °C
Index of Refraction: 1.557
Molar Refractivity: 160.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.07
ACD/KOC (pH 5.5): 8.11
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 497.2±5.0 cm3

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