Wedelolactone

C₁₆H₁₀O₇CAS 524-12-9314.25 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₁₀O₇
Molar mass: 314.25 g/mol
Exact mass: 314.0427 Da
Melting point: 327–329 °C (decomposes)
logP: 2.82Crippen estimate
Polar surface area: 113.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H317 May cause an allergic skin reaction95% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

524-12-9

SMILES

COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21

InChIKey

XQDCKJKKMFWXGB-UHFFFAOYSA-N

InChI

InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3

Weigh it out

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

Names and synonyms

3 names

6H-Benzofuro[3,2-c][1]benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy-
1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
1,8,9-Trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one

Work with Wedelolactone

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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