Basic information
- CAS
93040-42-7- Standard SMILES
CO/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O- InChIKey
PRRZHIROMDJJKW-RVLTZIEQSA-N- Molecular formula
- C10H13NO4S
- Average molar mass
- 243.28 g/mol
- Monoisotopic mass
- 243.05652907
Overview
structure given in first source; RN given refers to (2S-(2alpha,5alpha,6Z))-isomer; RN for cpd without isomeric designation not available 6/85
Names & identifiers
- Preferred name
- 6-(Methyoxymethylene)penicillanic acid
- IUPAC
- (2S,5R,6Z)-6-(methoxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- 6-(methyoxymethylene)penicillanic acid
- Molecular formula
- C10H13NO4S
- Molecular weight
- 243.28
Names & synonyms
6-(Methyoxymethylene)penicillanic acid6-Mmpc93040-42-7RefChem:104100(2S,5R,6Z)-6-(methoxymethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-(methoxymethylene)-3,3-dimethyl-7-oxo-, (2S,5R,6Z)-
Database identifiers
- CAS
93040-42-7- PubChem CID
- 3035546
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 92.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 390
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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