3,4]Octane-5,6-dicarboxylic acid, monomethyl ester

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Basic information

CAS: 52183-74-1
Standard SMILES: COC(=O)[C@@H]1[C@@H]2O[C@@H]2[C@H]2O[C@H]2[C@H]1C(=O)O
InChIKey: QWCALFKCJNILPA-CLYCCYFHSA-N
Molecular formula: C9H10O6
Average molar mass: 214.17 g/mol
Monoisotopic mass: 214.04773803

Names & identifiers

Preferred name: 3,4]Octane-5,6-dicarboxylic acid, monomethyl ester
IUPAC: (1S,2S,4S,5S,6S,7S)-6-methoxycarbonyl-3,8-dioxatricyclo[5.1.0.02,4]octane-5-carboxylic acid

Names & synonyms

NSC25504652183-74-13,4]octane-5,6-dicarboxylic acid, monomethyl esterDTXSID70312465NSC-255046(1S,2S,4S,5S,6S,7S)-6-(Methoxycarbonyl)-3,8-dioxatricyclo[5.1.0.0~2,4~]octane-5-carboxylic acid3,4]octane-5,6-dicarboxylic acid, monomethyl ester, (1.alpha.,2.beta.,4.beta.,5.alpha.,6.beta.,7.alpha.)-

Database identifiers

CAS: 52183-74-1
PubChem CID: 318482
DTXSID: DTXSID70312465
Nikkaji: J411.477I

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 88.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 339

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Compound notes

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