Blinin

C22H32O6CAS 125675-09-4392.49 g/mol

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AlcoholAlkeneEsterLactone

Properties

Molecular formula
C22H32O6
Molar mass
392.49 g/mol
Exact mass
392.2199 Da
logP
2.54Crippen estimate
Polar surface area
93.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
6
Stereocentres
R, S, R, S, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
125675-09-4
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C[C@@H](C=C2CO)O)COC(=O)C
InChIKey
XXSSNTKMBVTREV-DDHROXKOSA-N
InChI
InChI=1S/C22H32O6/c1-14-4-7-22(13-28-15(2)24)17(11-23)9-18(25)10-19(22)21(14,3)6-5-16-8-20(26)27-12-16/h8-9,14,18-19,23,25H,4-7,10-13H2,1-3H3/t14-,18-,19-,21+,22-/m1/s1

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

Names and synonyms

1 names
  • 4-[2-[(1S,2R,4As,7S,8ar)-4A-[(acetyloxy)methyl]-1,2,3,4,4A,7,8,8A-octahydro-7-hydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-naphthalenyl]ethyl]-2(5H)-furanone

Work with Blinin

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

Elsewhere

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