2,3-Dihydrohelenalin
Basic information
- CAS
35412-73-8- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12- InChIKey
IOUNDPHKKPZPKB-XEPQRQSNSA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Overview
structure
Names & identifiers
- Preferred name
- 2,3-Dihydrohelenalin
- IUPAC
- (3aR,5R,5aS,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
Names & synonyms
2,3-Dihydrohelenalin35412-73-8DTXSID00188897RefChem:81728DTXCID60111388BRN 125330310-alpha-H-Ambrosa-11(13)-en-12-oic acid, 6-alpha,8-beta-dihydroxy-4-oxo-, 12,8-lactone(3aR,5R,5aS,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dioneCHEMBL1171800SCHEMBL11891059Azuleno(6,5-b)furan-2,5-dione, decahydro-4-hydroxy-4a,8-dimethyl-3-methylene-, (3aS-(3a-alpha,4-alpha,4a-beta,7a-alpha,8-alpha,9a-alpha))-(3aS,4S,4aR,7aS,8R,9aR)-4-Hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione
Database identifiers
- CAS
35412-73-8- PubChem CID
- 37128
- DTXSID
DTXSID00188897- ChEMBL
CHEMBL1171800- Nikkaji
- J496.985E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 469
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Related reactions
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Compound notes
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