chempirical

Columbin

C20H22O6CAS 546-97-4358.39 g/mol

Open in Covalent MOL file
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AlcoholAlkeneEsterLactone

Properties

Molecular formula
C20H22O6
Molar mass
358.39 g/mol
Exact mass
358.1416 Da
Melting point
182 °C (decomposes)
logP
2.53Crippen estimate
Polar surface area
86.0 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
1
Stereocentres
S, S, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
546-97-4
SMILES
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2
InChIKey
AALLCALQGXXWNA-QJNFORGASA-N
InChI
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c′]dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, (1R,4R,4aR,6aR,9S,10aS,10bS)-
  • 17,18-Dinor-8βH,9βH,10α-labda-2,13(16),14-triene-19,20-dioic acid, 15,16-epoxy-1β,4,12-trihydroxy-5,9-dimethyl-, 19,1:20,12-dilactone
  • 1,4-Etheno-3H,7H-benzo[1,2-c:3,4-c′]dipyran-3,7-dione, 9-(3-furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-, [1R-(1α,4β,4aα,6aβ,9β,10aβ,10bα)]-
  • (1R,4R,4aR,6aR,9S,10aS,10bS)-9-(3-Furanyl)-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-4-hydroxy-4a,10a-dimethyl-1,4-etheno-3H,7H-benzo[1,2-c:3,4-c′]dipyran-3,7-dione

Work with Columbin

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

Diosbulbin B20086-06-039 % similar Obacunone751-03-135 % similar Nomilin1063-77-031 % similar Limonin1180-71-831 % similar

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

Same formula

1,3:4,6-Di-O-benzylidene-D-mannitol28224-73-9 Triptonide38647-11-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook