Quadrone
Basic information
- CAS
66550-08-1- Standard SMILES
CC1(C)C[C@]23[C@@H]4COC(=O)[C@H]2CC[C@H]1[C@@H]3CC4=O- InChIKey
BBIDMUQZCCGABN-UXSWQMMLSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Overview
Quadrone is a delta-lactone.
Names & identifiers
- Preferred name
- Quadrone
- IUPAC
- (1S,2S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione
- English name
- quadrone
- Molecular formula
- C15H20O3
- Molecular weight
- 248.32
Names & synonyms
Quadrone6,8b-Ethano-8bH-cyclopenta(de)-2-benzopyran-1,4-dione, octahydro-10,10-dimethyl-, (3aalpha,5abeta,6alpha,8aalpha,8balpha)-RefChem:9304356,8b-Ethano-8bH-cyclopenta(de)-2-benzopyran-1,4-dione, octahydro-10,10-dimethyl-, (3aS-(3aalpha,5abeta,6alpha,8aalpha,8balpha))-13,13-dimethyl-7-oxatetracyclo(7.5.0.01,5.02,12)tetradecane-4,8-dioneT216NQ191Q87480-01-1Quadrone, (+)-UNII-0P4EB9PILJ0P4EB9PILJNSC 28443710,10-Dimethyloctahydro-6,8b-ethanocyclopenta(de)isochromene-1,4-dione
Show more names
6,8b-Ethano-8bH-cyclopenta[de]-2-benzopyran-1,4-dione, octahydro-10,10-dimethyl-, (3aS,5aR,6R,8aR,8bR)-(3aS)-3,3aα,5,5aβ,6,7,8,8aα-Octahydro-10,10-dimethyl-6α,8bα-ethano-8bH-cyclopenta[de]-2-benzopyran-1,4-dione
(1S,2S,5R,9S,12S)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dioneNSC-284437(+)-quadroneCHEMBL509106CCG-36374C09537CHEBI:8690DTXSID30985154
Database identifiers
- CAS
66550-08-1、87480-01-1- PubChem CID
- 442299
- DTXSID
DTXSID30985154- ChEMBL
CHEMBL509106- ChEBI
CHEBI:8690- UNII
- 0P4EB9PILJ
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 453
Physicochemical properties
- Melting point
- 183 · 183-184 °C
- Boiling point
- 418.8 · 418.8±38.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- FDA UNII
- 216 NQ191Q · T216NQ191Q
Chemistry & industry
Applications
UsesQuadrone is an unusual sesquiterpene metabolite isolated from Aspergillus terreus and first reported in 1978. Quadrone exhibits antitumor activity but has not been extensively investigated.
UsesQuadrone is a sesquiterpene metabolite which exhibits antitumor activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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