chempirical

Marmesin

C14H14O4CAS 13849-08-6246.26 g/mol

Open in Covalent MOL file
OHOOO
AlcoholEther

Properties

Molecular formula
C14H14O4
Molar mass
246.26 g/mol
Exact mass
246.0892 Da
Melting point
189.5 °C
logP
1.87Crippen estimate
Polar surface area
59.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
13849-08-6
SMILES
CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1
InChIKey
FWYSBEAFFPBAQU-LBPRGKRZSA-N
InChI
InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (2S)-
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-
  • 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (S)-(+)-
  • (2S)-2,3-Dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one
  • (+)-Marmesin
  • S-(+)-Marmesin
  • (S)-Marmesin
  • NSC 340840

Work with Marmesin

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

Nodakenin495-31-856 % similar (+)-Decursin5928-25-652 % similar Scoparone120-08-146 % similar 6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one483-90-945 % similar Isoscopoletin776-86-344 % similar Demethylsuberosin21422-04-842 % similar Scopoletin92-61-542 % similar Cimifugin37921-38-341 % 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 (+)-Decursinol23458-02-8 (+)-Columbianetin3804-70-4 Nodakenetin495-32-9

Elsewhere

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