chempirical

Patulin

C7H6O4CAS 149-29-1154.12 g/mol

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AlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C7H6O4
Molar mass
154.12 g/mol
Exact mass
154.0266 Da
Melting point
111 °C
logP
-0.30Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

Identifiers

CAS number
149-29-1
SMILES
O=C1C=C2C(=CCOC2O)O1
InChIKey
ZRWPUFFVAOMMNM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

Weigh it out

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

Names and synonyms

21 names · show all
  • 4H-Furo[3,2-c]pyran-2(6H)-one, 4-hydroxy-
  • Mycoin C
  • Patuline
  • Mycoin C3
  • Terinin
  • DL-Patulin
  • NSC 32951
  • NSC 8120
  • Expansin (antibiotic)
  • Leucopin
  • Gigantin
  • 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one
  • Clairformin
  • Clavacin
  • Clavatin
  • Claviformin
  • Expansin
  • Expansine
  • Mycoin
  • Penicidin
  • Acetic acid, (2,4-dihydroxy-2H-pyran-3(6H)-ylidene)-, 3,4-lactone

Work with Patulin

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

5-Hydroxy-4-methyl-2(5H)-furanone40834-42-233 % similar 5-Hydroxy-4-propyl-2(5H)-furanone78920-10-233 % similar

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

Same formula

3,4,5-Trihydroxybenzaldehyde13677-79-7 2,3,4-Trihydroxybenzaldehyde2144-08-3 2,6-Dihydroxybenzoic acid303-07-1 2,3-Dihydroxybenzoic acid303-38-8 2,4,5-Trihydroxybenzaldehyde35094-87-2 2,4,6-Trihydroxybenzaldehyde487-70-7 Gentisic acid490-79-9 Methyl coumalate6018-41-3

Elsewhere

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