Basic information
- CAS
52461-08-2- Standard SMILES
CC1CCCCCCCCCCC(O)C(O)C(O)CCC(=O)O1- InChIKey
DMJJBRBTLBZJOL-UHFFFAOYSA-N- Molecular formula
- C18H34O5
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.24062418
Names & identifiers
- Preferred name
- Oxacyclooctadecan-2-one, 5,6,7-trihydroxy-18-methyl-
- IUPAC
- 5,6,7-trihydroxy-18-methyl-oxacyclooctadecan-2-one
- English name
- 5,6,7-Trihydroxy-18-methyloxacyclooctadecan-2-one
- Molecular formula
- C18H34O5
- Molecular weight
- 330.46
Names & synonyms
52461-08-2DihydroaspicilinOxacyclooctadecan-2-one, 5,6,7-trihydroxy-18-methyl-5,6,7-Trihydroxy-18-methyloxacyclooctadecan-2-one5,6,7-trihydroxy-18-methyl-oxacyclooctadecan-2-one5,6,7-trihydroxy-18-methyl-1-oxacyclooctadecan-2-oneDTXSID80341786DMJJBRBTLBZJOL-UHFFFAOYSA-NDB-2633955,6,7-Trihydroxy-18-methyloxacyclooctadecan-2-one #Oxacyclooctadecan-2-one, 5,6,7-trihydroxy-18-methyl-, (5R,6S,7R,18S)-
Database identifiers
- CAS
52461-08-2- PubChem CID
- 575736
- DTXSID
DTXSID80341786- Nikkaji
- J119.144F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 502.1 · 502.1±50.0 °C(Predicted)
- Density
- 1.039 · 1.039±0.06 g/cm3(Predicted)
- pka
- 14.18 · 14.18±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…