ChemSpider 2D Image | (1R,5R,6S,13S,21R)-13-(4-Hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0~2,11~.0~3,8~.0~15,20~]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | C30H24O12

(1R,5R,6S,13S,21R)-13-(4-Hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

  • Molecular FormulaC30H24O12
  • Average mass576.504 Da
  • Monoisotopic mass576.126770 Da
  • ChemSpider ID31148271

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,5R,6S,13S,21R)-13-(4-Hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-6,9,17,19,21-pentol [German] [ACD/IUPAC Name]
(1R,5R,6S,13S,21R)-13-(4-Hydroxyphenyl)-5-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol [ACD/IUPAC Name]
(1R,5R,6S,13S,21R)-13-(4-Hydroxyphényl)-5-(3,4,5-trihydroxyphényl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]hénicosa-2,8,10,15,17,19-hexaène-6,9,17,19,21-pentol [French] [ACD/IUPAC Name]
8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 3,4-dihydro-8-(4-hydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-, (2R,3S,8S,14R,15R)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 898.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.9±3.0 kJ/mol
Flash Point: 497.4±34.3 °C
Index of Refraction: 1.829
Molar Refractivity: 143.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.38
ACD/KOC (pH 5.5): 185.59
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.98
ACD/KOC (pH 7.4): 178.55
Polar Surface Area: 210 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 113.0±3.0 dyne/cm
Molar Volume: 326.4±3.0 cm3

Click to predict properties on the Chemicalize site


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