Basic information
- CAS
64670-48-0- Standard SMILES
COC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O- InChIKey
QBLGRWTYFRDGFV-YEWWUXTCSA-N- Molecular formula
- C18H22N2O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.14778643
Names & identifiers
- Preferred name
- 2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3,4-dimethoxyphenyl)-6-methyl-, methyl ester, (4-alpha,5-beta,6-alpha)-
- IUPAC
- methyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
Names & synonyms
64670-48-02H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3,4-dimethoxyphenyl)-6-methyl-, methyl ester, (4-alpha,5-beta,6-alpha)-RefChem:1065238DTXSID70983290Methyl (4S,5R,6S)-4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
Database identifiers
- CAS
64670-48-0- PubChem CID
- 3049335
- DTXSID
DTXSID70983290
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 621
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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