chempirical

Genipin

C11H14O5CAS 6902-77-8226.23 g/mol

Open in Covalent MOL file
OOOOHOH
AlcoholAlkeneEsterEther

Properties

Molecular formula
C11H14O5
Molar mass
226.23 g/mol
Exact mass
226.0841 Da
Melting point
120–121 °C
logP
-0.05Crippen estimate
Polar surface area
76.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS number
6902-77-8
SMILES
COC(=O)C1=CO[C@@H](O)[C@@H]2C(CO)=CC[C@H]12
InChIKey
AZKVWQKMDGGDSV-BCMRRPTOSA-N
InChI
InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, (1R,4aS,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1,4aα,5,7aα-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester
  • Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-1-hydroxy-7-(hydroxymethyl)-, methyl ester, [1R-(1α,4aα,7aα)]-
  • (+)-Genipin

Work with Genipin

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

Geniposide24512-63-861 % similar Genipin gentiobioside29307-60-655 % similar Feretoside27530-67-242 % similar Geniposidic acid27741-01-140 % similar Loganin18524-94-235 % similar Morroniside25406-64-835 % similar Secoxyloganin58822-47-234 % similar Gardenoside24512-62-733 % similar

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

Same formula

Butyl gallate1083-41-6 Methyl 3,4,5-trimethoxybenzoate1916-07-0 2,3,4-Trimethoxybenzeneacetic acid22480-91-7 Isobutyl gallate3856-05-1 3,4,5-Trimethoxyphenylacetic acid951-82-6

Elsewhere

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