13-Hydroxyballonigrinolide
Basic information
- CAS
71135-32-5- Standard SMILES
CC1=C(CCC2(O)COC(=O)C2)[C@@]2(C)CCC[C@]3(C)C(=O)O[C@H](C1=O)[C@@H]32- InChIKey
JRBMIKVAUKDRCI-NNFYAJEDSA-N- Molecular formula
- C20H26O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.17293854
Overview
13-Hydroxyballonigrinolide has been reported in Ballota nigra with data available.
Names & identifiers
- Preferred name
- 13-Hydroxyballonigrinolide
- IUPAC
- (1S,4S,8S,12R)-9-[2-(3-hydroxy-5-oxooxolan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
Names & synonyms
13-Hydroxyballonigrinolide71135-32-52H-Naphtho(1,8-bc)furan-2,8(2aH)-dione, 3,4,5,5a,8a,8b-hexahydro-2a,5a,7-trimethyl-6-(2-(tetrahydro-3-hydroxy-5-oxo-3-furanyl)ethyl)-, (2aS-(2aalpha,5abeta,8aalpha,8balpha))-(partial)-(1S,4S,8S,12R)-9-[2-(3-hydroxy-5-oxooxolan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione(1S,4S,8S,12R)-9-(2-(3-hydroxy-5-oxooxolan-3-yl)ethyl)-4,8,10-trimethyl-2-oxatricyclo(6.3.1.04,12)dodec-9-ene-3,11-dioneRefChem:78457DTXSID90991438(2aS,5aS,8aS,8bR)-6-[2-(3-Hydroxy-5-oxooxolan-3-yl)ethyl]-2a,5a,7-trimethyl-3,4,5,5a,8a,8b-hexahydro-2H-naphtho[1,8-bc]furan-2,8(2aH)-dione6-[2-(3-Hydroxy-5-oxooxolan-3-yl)ethyl]-2a,5a,7-trimethyl-3,4,5,5a,8a,8b-hexahydro-2H-naphtho[1,8-bc]furan-2,8(2aH)-dione
Database identifiers
- CAS
71135-32-5- PubChem CID
- 156161
- DTXSID
DTXSID90991438- Nikkaji
- J933.944B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 739
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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