ChemSpider 2D Image | cinnamtannin D-1 | C45H36O18

cinnamtannin D-1

  • Molecular FormulaC45H36O18
  • Average mass864.756 Da
  • Monoisotopic mass864.190186 Da
  • ChemSpider ID25053959

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,5R,6R,7S,13S,21R)-5,13-Bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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,6R,7S,13S,21R)-5,13-Bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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,6R,7S,13S,21R)-5,13-Bis(3,4-dihydroxyphényl)-7-[(2R,3S)-2-(3,4-dihydroxyphényl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-8-yl]-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]
(2R,3R,4S,,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol
8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran- 8-yl]-3,4-dihydro-, (2R,3R,4S,8S,14R,15R)- [ACD/Index Name]
97233-06-2 [RN]
cinnamtannin D-1
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-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
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-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
(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloo
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.845
Molar Refractivity: 215.0±0.3 cm3
#H bond acceptors: 18
#H bond donors: 14
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.72
ACD/KOC (pH 5.5): 214.72
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.18
ACD/KOC (pH 7.4): 205.62
Polar Surface Area: 320 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 116.6±3.0 dyne/cm
Molar Volume: 483.3±3.0 cm3

Click to predict properties on the Chemicalize site


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