(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one

C20H28O4S — CID 164673557

IUPAC(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one
SMILESC=C(CCC[C@@]1(C)C(=O)C[C@H](C)C[C@@H]1O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O4S/c1-15(14-25(23,24)17-9-5-4-6-10-17)8-7-11-20(3)18(21)12-16(2)13-19(20)22/h4-6,9-10,16,18,21H,1,7-8,11-14H2,2-3H3/t16-,18+,20-/m1/s1
InChIKeyPITMMAXFBSWMKP-IMFGXOCKSA-N
MW364.51 g/mol
LogP3.55
Rot. Bonds7

About (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one

(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one (PubChem CID 164673557) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one
PubChem CID164673557
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one
SMILESC=C(CCC[C@@]1(C)C(=O)C[C@H](C)C[C@@H]1O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O4S/c1-15(14-25(23,24)17-9-5-4-6-10-17)8-7-11-20(3)18(21)12-16(2)13-19(20)22/h4-6,9-10,16,18,21H,1,7-8,11-14H2,2-3H3/t16-,18+,20-/m1/s1
InChIKeyPITMMAXFBSWMKP-IMFGXOCKSA-N
XLogP3.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one with MolForge

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Related Compounds

3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
CID 123861497
(2S,3R,5R,6S)-3-ethyl-5-hydroxy-2-(4-methylphenyl)sulfonyl-6-phenylcyclohexan-1-one
CID 49765165
2-(Benzenesulfonyl)-1-cyclohexyl-2-hydroxyethanone
CID 134935869
(2S,3R,5S)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-(methoxymethoxy)-2,5-dimethylcyclohexan-1-one
CID 164675972
4-(Benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one
CID 13164092
5-Hydroxy-8-phenyl-6-phenylsulphonyloctanoic acid
CID 13105344
(5R,6R)-6-(benzenesulfonyl)-5-hydroxy-8-phenyloctanoic acid
CID 13105345
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
CID 18636537
(-)-2-(2-Benzenesulfonylethyl)-3-hydroxy-7-phenylheptanoic acid
CID 18790098
4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340880
Methyl 5-hydroxy-8-phenyl-6-phenylsulphonyl-octanoate
CID 20400109
5-Hydroxy-6-(4-methylphenyl)sulfonyl-8-phenyloctanoic acid
CID 20400130

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one?
The IUPAC name of (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one (CID 164673557) is (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one is C=C(CCC[C@@]1(C)C(=O)C[C@H](C)C[C@@H]1O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one?
The InChIKey is PITMMAXFBSWMKP-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H28O4S/c1-15(14-25(23,24)17-9-5-4-6-10-17)8-7-11-20(3)18(21)12-16(2)13-19(20)22/h4-6,9-10,16,18,21H,1,7-8,11-14H2,2-3H3/t16-,18+,20-/m1/s1.
What are the key properties of (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one?
(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one has a molecular weight of 364.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 164673557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).