Aurantioobtusin

C₁₇H₁₄O₇CAS 67979-25-3330.29 g/mol

Open in Covalent MOL file

Ether Ketone Phenol

Properties

Molecular formula: C₁₇H₁₄O₇
Molar mass: 330.29 g/mol
Exact mass: 330.0740 Da
Melting point: 265–266 °C
logP: 1.90Crippen estimate
Polar surface area: 113.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

67979-25-3

SMILES

COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O

InChIKey

RNXZPKOEJUFJON-UHFFFAOYSA-N

InChI

InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3

Weigh it out

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

Names and synonyms

2 names

9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl-
1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione

Work with Aurantioobtusin

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

Obtusin70588-05-577 % similar Obtusifolin477-85-072 % similar Chrysoobtusin70588-06-671 % similar 3-(Beta-D-Glucopyranosyloxy)-1,7-dihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione129025-96-354 % similar 2,3-Dimethoxy-5-methyl-1,4-benzenediol3066-90-852 % similar Rubiadin 1-methyl ether7460-43-752 % similar Parietin521-61-945 % similar Rubiadin117-02-244 % similar

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

Same formula

Jaceosidin18085-97-7 Quercetin 3,4′-dimethyl ether33429-83-3 Tricin520-32-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook