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Basic information
- CAS
76236-26-5- Standard SMILES
C[C@@]12C[C@H](O)C[C@]3(C)C4=CC(=O)OCC4=C[C@@H](OC1=O)[C@@H]23- InChIKey
NQUNKSRIHYKOIX-QFLIJWGCSA-N- Molecular formula
- C16H18O5
- Average molar mass
- 290.315 g/mol
- Monoisotopic mass
- 290.11542368
Names & identifiers
- Preferred name
- 2-Hydroxy-3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione
- IUPAC
- (2R,3aS,5aR,10bS,10cR)-2-Hydroxy-3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione
- English name
- 3β,6β,17-Trihydroxy-13,14,15,16-tetranorlabda-7,9(11)-diene-12,19-dioic acid 12,17:19,6-dilactone
- Molecular formula
- C16H18O5
- Molecular weight
- 290.31
Names & synonyms
Wentilactone B3β,6β,17-Trihydroxy-13,14,15,16-tetranorlabda-7,9(11)-diene-12,19-dioic acid 12,17:19,6-dilactone(3S)-1,2,3,3a,5aβ,7,10b,10cβ-Octahydro-3α-hydroxy-3aβ,10bα-dimethyl-4H,9H-furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione4H,9H-Furo[2',3',4':4,5]naphtho[2,1-c]pyran-4,9-dione, 1,2,3,3a,5a,7,10b,10c-octahydro-2-hydroxy-3a,10b-dimethyl-, (2R,3aS,5aR,10bS,10cR)-
Database identifiers
- CAS
76236-26-5- PubChem CID
- 156802
- DTXSID
DTXSID80997580- ChEMBL
CHEMBL2011695- UNII
- 8JTI620GSI
Properties
Physicochemical properties
- Boiling point
- 591.2 · 591.2±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 14.68 · 14.68±0.60(Predicted)
- FDA UNII
- 8 JTI620GSI · 8JTI620GSI
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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