2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C22H28O4S — CID 1002498

IUPAC2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIInChI=1S/C22H28O4S/c1-12-6-7-17(27-12)20(18-13(23)8-21(2,3)9-14(18)24)19-15(25)10-22(4,5)11-16(19)26/h6-7,18,20,25H,8-11H2,1-5H3/t20-/m1/s1
InChIKeyAIWLEVNDQYKFRQ-HXUWFJFHSA-N
MW388.53 g/mol
LogP4.92
Rot. Bonds3

About 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1002498) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID1002498
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIInChI=1S/C22H28O4S/c1-12-6-7-17(27-12)20(18-13(23)8-21(2,3)9-14(18)24)19-15(25)10-22(4,5)11-16(19)26/h6-7,18,20,25H,8-11H2,1-5H3/t20-/m1/s1
InChIKeyAIWLEVNDQYKFRQ-HXUWFJFHSA-N
XLogP4.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1002498) is 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is Cc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1.
What is the InChIKey of 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is AIWLEVNDQYKFRQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28O4S/c1-12-6-7-17(27-12)20(18-13(23)8-21(2,3)9-14(18)24)19-15(25)10-22(4,5)11-16(19)26/h6-7,18,20,25H,8-11H2,1-5H3/t20-/m1/s1.
What are the key properties of 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 388.53 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).