ChemSpider 2D Image | Methyl {(3a'R,4'S,5a'S,8'R,9a'S,9b'S)-4'-[(1R)-1,2-dihydroxyethyl]octahydrospiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-d]pyrano[3,2-b]pyran]-8'-yl}acetate | C19H30O8

Methyl {(3a'R,4'S,5a'S,8'R,9a'S,9b'S)-4'-[(1R)-1,2-dihydroxyethyl]octahydrospiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-d]pyrano[3,2-b]pyran]-8'-yl}acetate

  • Molecular FormulaC19H30O8
  • Average mass386.437 Da
  • Monoisotopic mass386.194061 Da
  • ChemSpider ID58813977

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

D-xylo-D-allo-Dodeconic acid, 3,7:6,10-dianhydro-8,9-O-cyclohexylidene-2,4,5-trideoxy-, methyl ester [ACD/Index Name]
Methyl {(3a'R,4'S,5a'S,8'R,9a'S,9b'S)-4'-[(1R)-1,2-dihydroxyethyl]octahydrospiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-d]pyrano[3,2-b]pyran]-8'-yl}acetate [ACD/IUPAC Name]
3,7:6,10-dianhydro-8,9-O-cyclohexylidene-2,4,5-trideoxy-D-xylo-D-allo-dodeconic acid methyl ester
871360-12-2 [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: 557.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 195.1±22.2 °C
Index of Refraction: 1.552
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.18
ACD/KOC (pH 5.5): 288.38
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.18
ACD/KOC (pH 7.4): 288.38
Polar Surface Area: 104 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 292.9±5.0 cm3

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