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

C22H28O4S — CID 1105716

IUPAC2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccsc1[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H28O4S/c1-12-6-7-27-20(12)19(17-13(23)8-21(2,3)9-14(17)24)18-15(25)10-22(4,5)11-16(18)26/h6-7,17,19,25H,8-11H2,1-5H3/t19-/m0/s1
InChIKeyCUQFERRNYYMHFF-IBGZPJMESA-N
MW388.53 g/mol
LogP4.92
Rot. Bonds3

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

2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1105716) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID1105716
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccsc1[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H28O4S/c1-12-6-7-27-20(12)19(17-13(23)8-21(2,3)9-14(17)24)18-15(25)10-22(4,5)11-16(18)26/h6-7,17,19,25H,8-11H2,1-5H3/t19-/m0/s1
InChIKeyCUQFERRNYYMHFF-IBGZPJMESA-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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Related Compounds

2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1002498
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1068868
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4924242
2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 124542848
ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
CID 3574988
2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7222383
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919993
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-methoxynaphthalen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 124544746
2-[(R)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 26457313
2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4922296
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 4755205

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1105716) is 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is Cc1ccsc1[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is CUQFERRNYYMHFF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28O4S/c1-12-6-7-27-20(12)19(17-13(23)8-21(2,3)9-14(17)24)18-15(25)10-22(4,5)11-16(18)26/h6-7,17,19,25H,8-11H2,1-5H3/t19-/m0/s1.
What are the key properties of 2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-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-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1105716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).