7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrocyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one
Basic information
- CAS
113555-47-8- Standard SMILES
C#CC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3OC[C@@]21C- InChIKey
ZPNQMHXTVUJDII-BIPVHDJMSA-N- Molecular formula
- C20H26O3
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.18819469
Names & identifiers
- Preferred name
- 7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrocyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one
- IUPAC
- (1S,2S,10S,11S,15R)-14-ethynyl-14-hydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Names & synonyms
7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrocyclopenta[d]naphtho[1,2-b]pyran-2(3H)-oneDTXSID00921105(1S,2S,10S,11S,15R)-14-Ethynyl-14-hydroxy-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one(4aS,4bS,6aR,9aS,9bS)-7-Ethynyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrocyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one
Database identifiers
- CAS
113555-47-8- PubChem CID
- 195014
- DTXSID
DTXSID00921105
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 641
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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