Basic information
- CAS
139484-14-3- Standard SMILES
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccs2)=C(O)C1- InChIKey
HVQXWPKBPBCTBE-UHFFFAOYSA-N- Molecular formula
- C21H26O4S
- Average molar mass
- 374.5 g/mol
Names & identifiers
- Preferred name
- 3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
- IUPAC
- 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohex-2-en-1-one
- English name
- 3-Hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one
- Molecular formula
- C21H26O4S
- Molecular weight
- 374.49
Names & synonyms
139484-14-33-hydroxy-2-((6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)-2-thienylmethyl)-5,5-dimethylcyclohex-2-en-1-one3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(thiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-thiophen-2-ylmethyl]-5,5-dimethylcyclohex-2-en-1-oneMFCD01567676CHEMBL5573168PFA48414AKOS022169505MS-79512,2'-(Thiophen-2-ylmethylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxo-cyclohexen-1-yl)-(2-thienyl)methyl]-5,5-dimethyl-cyclohex-2-en-1-one2-Cyclohexen-1-one, 2,2'-(2-thienylmethylene)bis[3-hydroxy-5,5-dimethyl-
Database identifiers
- CAS
139484-14-3- ChEMBL
CHEMBL5573168
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 647
Physicochemical properties
- Boiling point
- 535.8 · 535.8±50.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- pka
- 4.43 · 4.43±0.42(Predicted)
Chemistry & industry
Suppliers5 total
Key Organics Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
MENAI[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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