Basic information
- Standard SMILES
C[C@@H]1S[C@@H](C(=O)O)Cc2cc3c(cc2C1=O)OCO3- InChIKey
TYHNFFWJNWIVOY-UPONEAKYSA-N- Molecular formula
- C13H12O5S
- Average molar mass
- 280.3 g/mol
Names & identifiers
- Preferred name
- (+/-)-trans-1,2,4,5-Tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid
- IUPAC
- (6R,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
Names & synonyms
180185-65-3SCHEMBL7224540TYHNFFWJNWIVOY-UPONEAKYSA-N(+/-)-trans-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid(2R,4S)-(-)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acid(2R,4S)-(-)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepine-2-carboxylic acid(2R,4S)-1,2,4,5-tetrahydro-4-methyl-7,8-methylenedioxy-5-oxo-3-benzothiepin-2-carboxylic acidThiepino[4,5-f]-1,3-benzodioxole-6-carboxylic acid, 5,6,8,9-tetrahydro-8-methyl-9-oxo-, (6R,8S)-Thiepino[4,5-f]-1,3-benzodioxole-6-carboxylicacid,5,6,8,9-tetrahydro-8-methyl-9-oxo-,(6R,8S)-
Database identifiers
- PubChem CID
- 9845635
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 398
Related reactions
9 records
Compound notes
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