Basic information
- CAS
90044-33-0- Standard SMILES
CC1=C[C@]23O[C@@H]4[C@@H](O)C[C@](C)([C@@]2(C)CC1)[C@]4(CO)O3- InChIKey
GFLMBFRNOPTZDK-CMBQYIQPSA-N- Molecular formula
- C15H22O4
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.15180918
Overview
sambucinol has been reported in Fusarium, Fusarium culmorum, and Fusarium sporotrichioides with data available.
Names & identifiers
- Preferred name
- Sambucinol
- IUPAC
- (1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-9-ol
Names & synonyms
Sambucinol90044-33-0VYS174Q62V(1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-9-olTrichothec-9-ene-3,13-diol, 11,12-epoxy-, (3beta,11beta,12R)-DTXSID30891842(1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo(8.2.1.01,6.07,11)tridec-2-en-9-olRefChem:181088DTXCID101031263UNII-VYS174Q62VNSC614492SCHEMBL378518
Show more names
orb1695317AKOS040753914(2S,3R,3aR,4aR,8aR,8bR)-3a-(hydroxymethyl)-6,8a,8b-trimethyl-1,2,3,3a,7,8,8a,8b-octahydro-3,4a-epoxycyclopenta[b]benzofuran-2-olNS00094914T34505Q27292103TRICHOTHEC-9-ENE-3,13-DIOL, 11,12-EPOXY-, (3.BETA.,11.BETA.,12R)-
Database identifiers
- CAS
90044-33-0- PubChem CID
- 5459101
- UNII
- VYS174Q62V
- Nikkaji
- J92.582I
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 489
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…