Basic information
- CAS
43230-46-2- Standard SMILES
CC(=O)c1c(O)cc2c(c1O)C1CC(C)(CCC1=C(C)C)O2- InChIKey
WJUHGQHJASTSSZ-UHFFFAOYSA-N- Molecular formula
- C18H22O4
- Average molar mass
- 302.4 g/mol
- Monoisotopic mass
- 302.15180918
Names & identifiers
- Preferred name
- delta4(8)-Desbenzylidenerubabine
- IUPAC
- 1-(3,5-dihydroxy-9-methyl-12-propan-2-ylidene-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl)ethanone
Names & synonyms
43230-46-2NSC270332.DELTA.4(8)-DesbenzylidenerubabineDTXSID20962974NSC-2703321-(dihydroxy-isopropylidene-methyl-[?]yl)ethanone1-[7,9-Dihydroxy-2-methyl-5-(propan-2-ylidene)-3,4,5,6-tetrahydro-2H-2,6-methano-1-benzoxocin-8-yl]ethan-1-one
Database identifiers
- CAS
43230-46-2- PubChem CID
- 321016
- DTXSID
DTXSID20962974
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 507
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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