Basic information
- CAS
183791-89-1- Standard SMILES
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)O[C@H](C)C(C)=C3- InChIKey
HAZRABGQELJHSG-CYBMUJFWSA-N- Molecular formula
- C22H26O4
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.18310931
Names & identifiers
- Preferred name
- 12-Deoxy-11,12-dihydrocalanolide A
- IUPAC
- (16R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
Names & synonyms
12-Deoxy-11,12-dihydrocalanolide A183791-89-1DTXSID101714772H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 7,8-dihydro-6,6,10,11-tetramethyl-4-propyl-, (R)-(16R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1,5,7,13,17-pentaen-4-one(16R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 7,8-dihydro-6,6,10,11-tetramethyl-4-propyl-, (R)-RefChem:78159DTXCID6093968Calanolide A deriv.CHEMBL139219(10R)-6,6,10,11-Tetramethyl-4-propyl-7,8-dihydro-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one
Database identifiers
- CAS
183791-89-1- PubChem CID
- 463380
- DTXSID
DTXSID10171477- ChEMBL
CHEMBL139219- Nikkaji
- J791.711B
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 647
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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