chempirical

Praeruptorin A

C21H22O7CAS 73069-27-9386.40 g/mol

Open in Covalent MOL file
OOOOOOO
AlkeneEsterEther

Properties

Molecular formula
C21H22O7
Molar mass
386.40 g/mol
Exact mass
386.1366 Da
logP
3.45Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
73069-27-9
SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C
InChIKey
XGPBRZDOJDLKOT-NXIDYTHLSA-N
InChI
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • (+)-Praeruptorin A

Work with Praeruptorin A

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Praeruptorin A73069-25-7

Similar compounds

Praeruptorin B81740-07-090 % similar Praeruptorin C72463-77-576 % similar Praeruptorin E78478-28-176 % similar Columbianadin5058-13-953 % similar Columbianetin acetate23180-65-643 % similar (+)-Decursin5928-25-635 % similar Meranzin23971-42-834 % similar Osthol484-12-833 % similar

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

Same formula

(+)-Pteryxin13161-75-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook