2,14-Dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
Basic information
- CAS
20505-32-2- Standard SMILES
C=C1C(=O)OC2CC(C)C3C4OC4C(O)C3(C)C(O)C12- InChIKey
NWSWVIKHALGAER-UHFFFAOYSA-N- Molecular formula
- C15H20O5
- Average molar mass
- 280.32 g/mol
- Monoisotopic mass
- 280.13107373
Overview
1xi, 2,3-Epoxy-4,6,8-trihydroxy-, 12,8-lactone has been reported in Helenium autumnale with data available.
Names & identifiers
- Preferred name
- 2,14-Dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
- IUPAC
- 2,14-dihydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecan-5-one
Names & synonyms
NSC249995B627899F050CHEMBL1986322dihydroxy-dimethyl-methylene-[?]oneNSC-2499951.xi., 2,3-epoxy-4,6,8-trihydroxy-, 12,8-lactoneOxireno[1,5-b]furan-5(1aH)-one, decahydro-7,8-dihydroxy-2,7a-dimethyl-6-methylene-7,8-Dihydroxy-2,7a-dimethyl-6-methylenedecahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-oneOxireno[1,5-b]furan-5(1aH)-one, decahydro-7,8-dihydroxy-2,7a-dimethyl-6-methylene-, [1aR-(1a.alpha.,1b.beta.,2.beta.,3a.beta.,6a.beta.,7.beta.,7a.alpha.,8.alpha.,8a.alpha.)]-
Database identifiers
- CAS
20505-32-2- PubChem CID
- 429184
- ChEMBL
CHEMBL1986322
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 502
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…