Phrymarolin I
Basic information
- CAS
38303-95-6- Standard SMILES
COc1cc2c(cc1O[C@@H]1OC[C@@H]3[C@@H](c4cc5c(cc4OC)OCO5)OC[C@]13OC(C)=O)OCO2- InChIKey
ZGBQEJGNORPNKC-PDLWQGAHSA-N- Molecular formula
- C24H24O11
- Average molar mass
- 488.4 g/mol
- Monoisotopic mass
- 488.13186158
Overview
Phrymarolin I is a member of benzodioxoles. It is a conjugate base of a quinapril(1+).
Names & identifiers
- Preferred name
- Phrymarolin I
- IUPAC
- [(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Names & synonyms
Phrymarolin IDTXSID60332011[(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate((3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-((6-methoxy-1,3-benzodioxol-5-yl)oxy)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-yl) acetateRefChem:173982DTXCID1028310538303-95-6C10737CHEBI:8173Q27107833(1S,3aS,4S,6aR)-1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)oxy]dihydro-1H,3H-furo[3,4-c]furan-3a(4H)-yl acetate
Database identifiers
- CAS
38303-95-6- PubChem CID
- 442932
- DTXSID
DTXSID60332011- ChEBI
CHEBI:8173- Nikkaji
- J2.783.594E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 781
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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