Basic information
- CAS
142566-59-4- Standard SMILES
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3OC(C)=O- InChIKey
UVGXEFBQPYOCKP-IZDJOXEWSA-N- Molecular formula
- C24H28O6
- Average molar mass
- 412.5 g/mol
- Monoisotopic mass
- 412.18858862
Overview
12-Acetoxycalanolide A has been reported in Calophyllum lanigerum with data available.
Names & identifiers
- Preferred name
- 12-Acetoxycalanolide A
- IUPAC
- [(4R,5R,6S)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
Names & synonyms
12-Acetoxycalanolide A(+)-12-Acetoxycalanolide A142566-59-4NSC 674897NSC6748972H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 12-(acetyloxy)-11,12-dihydro-6,6,10,11-tetramethyl-4-propyl-, (10R-(10alpha,11beta,12alpha))-CHEMBL93010(+-)-Calanolide A 12-acetateDTXSID90162085UVGXEFBQPYOCKP-IZDJOXEWSA-NNSC-674897(tetramethyl-oxo-propyl-[?]yl) acetate
Show more names
(2R,3R,4S)-2,3,10,10-Tetramethyl-6-oxo-8-propyl-3,4-dihydro-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-4-yl acetate[(4R,5R,6S)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 12-(acetyloxy)-11,12-dihydro-6,6,10,11-tetramethyl-4-propyl-, [10R-(10.alpha.,11.beta.,12.alpha.)]-
Database identifiers
- CAS
142566-59-4- PubChem CID
- 454254
- DTXSID
DTXSID90162085- ChEMBL
CHEMBL93010- Nikkaji
- J504.394H
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 768
Related reactions
4 records
Compound notes
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