(+)-Columbianetin

C₁₄H₁₄O₄CAS 3804-70-4246.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₄H₁₄O₄
Molar mass: 246.26 g/mol
Exact mass: 246.0892 Da
Melting point: 143–145 °C
logP: 1.87Crippen estimate
Polar surface area: 59.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

3804-70-4

SMILES

CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1

InChIKey

YRAQEMCYCSSHJG-NSHDSACASA-N

InChI

InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1

Weigh it out

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

Names and synonyms

6 names

2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (8S)-
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(+)-
Columbianetin
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-
(8S)-8,9-Dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]-1-benzopyran-2-one
(8S)-8-(2-Hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one

Work with (+)-Columbianetin

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

Columbianetin acetate23180-65-662 % similar Columbianadin5058-13-955 % similar Osthol484-12-844 % similar (+)-Heraclenol31575-93-643 % similar Cimifugin37921-38-340 % similar 6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one483-90-940 % similar (+)-Heraclenin2880-49-135 % similar Fraxetin574-84-535 % similar

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

Same formula

Diallyl terephthalate1026-92-2 Diallyl isophthalate1087-21-4 Diallyl phthalate131-17-9 Marmesin13849-08-6 (+)-Decursinol23458-02-8 Nodakenetin495-32-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook