6-beta-hydroxy-Loganin

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Basic information

CAS: 84395-22-2
Standard SMILES: COC(=O)C1=CO[C@@H](OC2OC(CO)C(O)C(O)C2O)[C@H]2[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]12
InChIKey: QDEYKGKBMCIYCT-IIBPOAPYSA-N
Molecular formula: C17H26O11
Average molar mass: 406.4 g/mol
Monoisotopic mass: 406.14751164

Overview

6-beta-hydroxy-Loganin has been reported in Nyctanthes arbor-tristis with data available.

Names & identifiers

Preferred name: 6-beta-hydroxy-Loganin
IUPAC: methyl (1S,4aR,5S,6R,7R,7aS)-5,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Names & synonyms

NSC3758676-beta-Hydroxyloganin6-.beta.-hydroxy-LoganinLoganin, 6-.beta.-hydroxy-CHEMBL1980462LOGANIN, 6-BETA-HYDROXYDTXSID901004668NSC-375867NCI60_003529Methyl (1S,4aR,5S,6R,7R,7aS)-1-(hexopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl 1-(hexopyranosyloxy)-5,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Database identifiers

CAS: 84395-22-2
PubChem CID: 341846
DTXSID: DTXSID901004668
ChEMBL: CHEMBL1980462

Properties

Computed structural properties

XLogP: -2.4
Topological polar surface area: 175 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 11
Rotatable bonds: 5
Heavy atoms: 28
Formal charge: 0
Complexity: 610

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Compound notes

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