(4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one

C23H36O3 — CID 88512128

IUPAC(4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)CC(C2CCCCC2)=C(/C=C/[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H36O3/c1-22(2)14-19(16-8-6-5-7-9-16)20(23(3,4)15-22)11-10-18-12-17(24)13-21(25)26-18/h10-11,16-18,24H,5-9,12-15H2,1-4H3/b11-10+/t17-,18-/m0/s1
InChIKeyLUPNLOSBEFLNKD-QTYXSNHHSA-N
MW360.54 g/mol
LogP5.33
Rot. Bonds3

About (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one (PubChem CID 88512128) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one
PubChem CID88512128
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)CC(C2CCCCC2)=C(/C=C/[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H36O3/c1-22(2)14-19(16-8-6-5-7-9-16)20(23(3,4)15-22)11-10-18-12-17(24)13-21(25)26-18/h10-11,16-18,24H,5-9,12-15H2,1-4H3/b11-10+/t17-,18-/m0/s1
InChIKeyLUPNLOSBEFLNKD-QTYXSNHHSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Simvastatin
CID 54454
11-Dehydro-txb2
CID 5280891
8-(2-(4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate
CID 4677798
2,2-Diethyl-pentanoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 13298846
11-Dehydrothromboxane
CID 53477781
Pravastatin lactone
CID 9931182
[(1R,3S,7S,8R,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 6604439
6-Exomethylenesimvastatin
CID 15925972
6'-beta-Hydroxysimvastatin
CID 102329664
6-Hydroxysimvastatin, (6S)-
CID 25221209
2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7,8a-trimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 7076302
6-[2-(8-Allyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461516

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one (CID 88512128) is (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one is CC1(C)CC(C2CCCCC2)=C(/C=C/[C@H]2C[C@H](O)CC(=O)O2)C(C)(C)C1.
What is the InChIKey of (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is LUPNLOSBEFLNKD-QTYXSNHHSA-N. The full InChI is InChI=1S/C23H36O3/c1-22(2)14-19(16-8-6-5-7-9-16)20(23(3,4)15-22)11-10-18-12-17(24)13-21(25)26-18/h10-11,16-18,24H,5-9,12-15H2,1-4H3/b11-10+/t17-,18-/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 360.54 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-(2-cyclohexyl-4,4,6,6-tetramethylcyclohexen-1-yl)ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 88512128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).