Basic information
- Standard SMILES
COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O- InChIKey
YWJXCIXBAKGUKZ-UHFFFAOYSA-N- Molecular formula
- C14H16O9
- Average molar mass
- 328.27 g/mol
- Monoisotopic mass
- 328.07943208
Overview
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c][2]benzopyran-6-one is a trihydroxybenzoic acid.
Names & identifiers
- Preferred name
- 3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano(3,2-C)Isochromen-6-One
- IUPAC
- 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Names & synonyms
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano(3,2-C)Isochromen-6-OneRefChem:935591GlyTouCan:G00055RMG00055RMNSC383465CorylopsinC14H16O9Prestwick0_000811Prestwick1_000811Prestwick2_000811Prestwick3_000811
Show more names
BSPBio_000701MLS006011420Bergenin, Bergenin monohydrateSCHEMBL893718SPBio_002622BPBio1_000773orb1310916CHEMBL1619590
Database identifiers
- PubChem CID
- 2356
- DTXSID
DTXSID40859392- ChEMBL
CHEMBL1619590- ChEBI
CHEBI:91545- Nikkaji
- J6.144A
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
Experimental & physicochemical properties
LogP-1.06
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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