3-Chloro-4,5-dihydroxy-3-methylhexahydro-1-benzofuran-2(3H)-one
Basic information
- CAS
65277-13-6- Standard SMILES
CC1(Cl)C(=O)OC2CCC(O)C(O)C21- InChIKey
OFWHIJRAQJDKFZ-UHFFFAOYSA-N- Molecular formula
- C9H13ClO4
- Average molar mass
- 220.65 g/mol
- Monoisotopic mass
- 220.0502366
Names & identifiers
- Preferred name
- 3-Chloro-4,5-dihydroxy-3-methylhexahydro-1-benzofuran-2(3H)-one
- IUPAC
- 3-chloro-4,5-dihydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Names & synonyms
65277-13-6NSC317276DTXSID903175133-Chloro-4,5-dihydroxy-3-methylhexahydro-1-benzofuran-2(3H)-oneNSC-317276
Database identifiers
- CAS
65277-13-6- PubChem CID
- 330211
- DTXSID
DTXSID90317513
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 270
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Compound notes
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