(2R,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol

HCID 332807

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Basic information

CAS: 73510-54-0
Standard SMILES: COc1cc(C[C@H](CO)[C@H](CO)Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: FDHFWHRGVDRJIK-DLBZAZTESA-N
Molecular formula: C22H28O7
Average molar mass: 404.5 g/mol
Monoisotopic mass: 404.18350323

Names & identifiers

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

Names & synonyms

73510-54-0DTXSID60994274NSC332043NSC-3320432-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol(2R,3S)-2-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol

Database identifiers

CAS: 73510-54-0
PubChem CID: 332807
DTXSID: DTXSID60994274

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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