ChemSpider 2D Image | (2Z)-2-[(1S,2R,2'S,4a'S,6S,7a'R)-2'-[(1Z)-2,6-Dimethyl-1,5-heptadien-1-yl]-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methyl-4a',5',6',7a'-tetrahydro-2'H,3H-spiro[cyclohexane-1,7'-cyclopenta[b ]pyran]-3-ylidene]propanal | C30H46O5

(2Z)-2-[(1S,2R,2'S,4a'S,6S,7a'R)-2'-[(1Z)-2,6-Dimethyl-1,5-heptadien-1-yl]-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methyl-4a',5',6',7a'-tetrahydro-2'H,3H-spiro[cyclohexane-1,7'-cyclopenta[b ]pyran]-3-ylidene]propanal

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID76793791

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2Z)-2-[(1S,2R,2'S,4a'S,6S,7a'R)-2'-[(1Z)-2,6-Dimethyl-1,5-heptadien-1-yl]-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methyl-4a',5',6',7a'-tetrahydro-2'H,3H-spiro[cyclohexane-1,7'-cyclopenta[b ]pyran]-3-ylidene]propanal [ACD/IUPAC Name]
Propanal, 2-[(1S,2R,2'S,4a'S,6S,7a'R)-2'-[(1Z)-2,6-dimethyl-1,5-heptadien-1-yl]-4'a,5',6',7'a-tetrahydro-6-hydroxy-4'-(hydroxymethyl)-2-(3-hydroxypropyl)-6-methylspiro[cyclohexane-1,7'(2'H)-cyclopenta [b]pyran]-3-ylidene]-, (2Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 649.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±6.0 kJ/mol
Flash Point: 205.4±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4663.73
ACD/KOC (pH 5.5): 14712.01
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4663.73
ACD/KOC (pH 7.4): 14712.01
Polar Surface Area: 87 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 433.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement