chempirical

Haematoxylin

C16H14O6CAS 517-28-2302.28 g/mol

Open in Covalent MOL file
HOHOOHOHOOH
AlcoholEtherPhenol

Properties

Molecular formula
C16H14O6
Molar mass
302.28 g/mol
Exact mass
302.0790 Da
Melting point
140 °C
logP
1.32Crippen estimate
Polar surface area
110.4 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
0
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
517-28-2
SMILES
Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2
InChIKey
WZUVPPKBWHMQCE-XJKSGUPXSA-N
InChI
InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, (6aS,11bR)-
  • Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-
  • Benz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol, 7,11b-dihydro-, (6aS-cis)-
  • (6aS,11bR)-7,11b-Dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol
  • Hematoxyline
  • Hydroxybrasilin
  • Hematoxylin
  • Hydroxybrazilin
  • (+)-Hematoxylin
  • NSC 270085
  • (6AS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol

Work with Haematoxylin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Brazilin474-07-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Hesperetin520-33-2

Elsewhere

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