chempirical

(+)-Heraclenin

C16H14O5CAS 2880-49-1286.28 g/mol

Open in Covalent MOL file
OOOOO
EpoxideEther

Properties

Molecular formula
C16H14O5
Molar mass
286.28 g/mol
Exact mass
286.0841 Da
Melting point
97 °C
logP
3.10Crippen estimate
Polar surface area
65.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
2880-49-1
SMILES
CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12
InChIKey
CTJZWFCPUDPLME-LLVKDONJSA-N
InChI
InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-(2,3-epoxy-3-methylbutoxy)-, (R)-(+)-
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3,3-dimethyloxiranyl)methoxy]-, (R)-
  • Heraclenin
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyloxiranyl]methoxy]-
  • 9-[[(2R)-3,3-Dimethyl-2-oxiranyl]methoxy]-7H-furo[3,2-g][1]benzopyran-7-one
  • Prangenin

Work with (+)-Heraclenin

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

Byakangelicol26091-79-265 % similar (+)-Heraclenol31575-93-665 % similar 8-Methoxypsoralen298-81-757 % similar Imperatorin482-44-056 % similar 8-Geranyloxypsoralen7437-55-050 % similar Xanthotoxol2009-24-748 % similar 6,7,8-Trimethoxycoumarin6035-49-039 % similar (+)-Oxypeucedanin hydrate2643-85-838 % similar

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

Same formula

Phenoxyacetic anhydride14316-61-1 Sakuranetin2957-21-3 Brazilin474-07-7 Isosakuranetin480-43-3 Guacetisal55482-89-8 Licochalcone B58749-23-8 p-Anisic anhydride794-94-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook