(+)-Dihydroclusin

HCID 332805

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Basic information

CAS: 119066-78-3
Standard SMILES: COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: FDHFWHRGVDRJIK-IAGOWNOFSA-N
Molecular formula: C22H28O7
Average molar mass: 404.5 g/mol
Monoisotopic mass: 404.18350323

Names & identifiers

Preferred name: (+)-Dihydroclusin
IUPAC: (2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol

Names & synonyms

(+)-DihydroclusinNSC-33204172627-53-3Dihydroclusin, (+)-Dihydroclusin, (+/-)-8DN3H9NMZ9B9JK39QJU2NSC332041(2S,3S)-2-(1,3-Benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-1,4-butanediol1,4-Butanediol, 2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-, (2S,3S)-1,4-Butanediol, 2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-, (R*,R*)-1,4-Butanediol, 2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-, [S-(R*,R*)]-

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119066-78-3

Database identifiers

CAS: 119066-78-3、72627-53-3
PubChem CID: 332805
UNII: B9JK39QJU2
Nikkaji: J1.727.202K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 86.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 29
Formal charge: 0
Complexity: 462

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