Blinin

C₂₂H₃₂O₆CAS 125675-09-4392.49 g/mol

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Alcohol Alkene Ester Lactone

Properties

Molecular formula: C₂₂H₃₂O₆
Molar mass: 392.49 g/mol
Exact mass: 392.2199 Da
logP: 2.54Crippen estimate
Polar surface area: 93.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6
Stereocentres: R, S, R, S, Sin SMILES atom order

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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