ChemSpider 2D Image | (1aR,2S,3R,6R,7aS)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one | C16H22O4

(1aR,2S,3R,6R,7aS)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID26286964

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1aR,2S,3R,6R,7aS)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one [ACD/IUPAC Name]
Spiro[cyclopropane-1,5'-[5H]cycloprop[c]inden]-7'(6'H)-one, 1',1'a,2',3'-tetrahydro-3',6'-dihydroxy-2'-(hydroxymethyl)-2',4',6'-trimethyl-, (1a'R,2'S,3'R,6'R,7a'S)- [ACD/Index Name]
(2S,3R,6R,7aS)-3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-spiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 258.7±25.2 °C
Index of Refraction: 1.631
Molar Refractivity: 72.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.07
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.07
Polar Surface Area: 78 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 202.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement