chempirical

Monascin

C21H26O5CAS 21516-68-7358.43 g/mol

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AlkeneEsterEtherKetoneLactone

Properties

Molecular formula
C21H26O5
Molar mass
358.43 g/mol
Exact mass
358.1780 Da
Melting point
145 °C
logP
3.44Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6
Stereocentres
R, S, Rin SMILES atom order
Double bonds
EE/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
21516-68-7
SMILES
C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2
InChIKey
XXKNHBAFFJINCK-RVEJDSBJSA-N
InChI
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propen-1-yl-, (3S,3aR,9aR)-
  • 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3-hexanoyl-3a,4,8,9a-tetrahydro-9a-methyl-6-propenyl-
  • 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1-propenyl)-, [3S-[3α,3aα,6(E),9aβ]]-
  • 2H-Furo[3,2-g][2]benzopyran-2,9(3H)-dione, 3a,4,8,9a-tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propenyl-, (3S,3aR,9aR)-
  • (3S,3aR,9aR)-3a,4,8,9a-Tetrahydro-9a-methyl-3-(1-oxohexyl)-6-(1E)-1-propen-1-yl-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione
  • Monascoflavin
  • Monascoflavine

Work with Monascin

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

Ankaflavin50980-32-098 % similar

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

Same formula

Prednisone53-03-2 Malabaricone C63335-25-1

Elsewhere

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