chempirical

Praeruptorin B

C24H26O7CAS 81740-07-0426.47 g/mol

Open in Covalent MOL file
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AlkeneEsterEther

Properties

Molecular formula
C24H26O7
Molar mass
426.47 g/mol
Exact mass
426.1679 Da
Melting point
166–168 °C
logP
4.39Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
4
Stereocentres
S, Sin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
81740-07-0
SMILES
C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)/C(C)=CC
InChIKey
PNTWXEIQXBRCPS-UWOGZXHISA-N
InChI
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 2-Butenoic acid, 2-methyl-, (9S,10S)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9,10-diyl ester, (2Z,2′Z)-
  • 2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9,10-diyl ester, [9S-[9α(Z),10α(Z)]]-
  • 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 2-butenoic acid deriv.
  • (+)-Praeruptorin B
  • (+)-Anomalin
  • Pd II
  • (+) Pareruptorin B
  • Praeruptorin D

Work with Praeruptorin B

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

(+)-Pteryxin13161-75-690 % similar Praeruptorin C72463-77-581 % similar Columbianadin5058-13-956 % similar Columbianetin acetate23180-65-639 % similar (+)-Decursin5928-25-639 % similar Osthol484-12-835 % similar (+)-Decursinol23458-02-834 % similar (+)-Columbianetin3804-70-433 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook