chempirical

Praeruptorin C

C24H28O7CAS 72463-77-5428.48 g/mol

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AlkeneEsterEther

Properties

Molecular formula
C24H28O7
Molar mass
428.48 g/mol
Exact mass
428.1835 Da
Melting point
132–133.5 °C
logP
4.47Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
72463-77-5
SMILES
C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey
UFUVJROSOIXJGR-IULGZIFLSA-N
InChI
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 2-Butenoic acid, 2-methyl-, (9R,10R)-9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-B:3,4-B′]dipyran-9-yl ester, (2Z)-
  • 2-Butenoic acid, 2-methyl-, 9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b′]dipyran-9-yl ester, [9R-[9α(Z),10α]]-
  • 2H,8H-Benzo[1,2-b:3,4-b′]dipyran, 2-butenoic acid deriv.
  • Wulongensin A

Work with Praeruptorin C

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

Praeruptorin B81740-07-081 % similar (+)-Pteryxin13161-75-674 % similar Columbianadin5058-13-951 % similar Columbianetin acetate23180-65-636 % similar (+)-Decursin5928-25-634 % similar Osthol484-12-832 % similar (+)-Decursinol23458-02-831 % similar Benzyl tiglate37526-88-831 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook