cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one

C28H36O5S — CID 11317719

IUPACcis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@@H](O)CCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H36O5S/c1-22-12-14-24(15-13-22)34(31,32)20-8-17-28(2)18-16-26(30)27(28)25(29)11-6-7-19-33-21-23-9-4-3-5-10-23/h3-5,8-10,12-15,20,25,27,29H,6-7,11,16-19,21H2,1-2H3/b20-8+/t25-,27+,28+/m0/s1
InChIKeyGXJPUAAJGINDOP-SAVWWLPVSA-N
MW484.66 g/mol
LogP5.41
Rot. Bonds12

About cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one

cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one (PubChem CID 11317719) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
PubChem CID11317719
Molecular FormulaC28H36O5S
Molecular Weight484.66 g/mol
Exact Mass484.23
IUPAC Namecis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@@H](O)CCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H36O5S/c1-22-12-14-24(15-13-22)34(31,32)20-8-17-28(2)18-16-26(30)27(28)25(29)11-6-7-19-33-21-23-9-4-3-5-10-23/h3-5,8-10,12-15,20,25,27,29H,6-7,11,16-19,21H2,1-2H3/b20-8+/t25-,27+,28+/m0/s1
InChIKeyGXJPUAAJGINDOP-SAVWWLPVSA-N
XLogP5.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,4S,5R,9S,10Z,12R)-4,10-dimethyl-12-methylsulfonyl-5,9-bis(phenylmethoxy)trideca-2,10-dien-7-one
CID 11060314
(E)-1-hydroxy-10-(4-methylphenyl)sulfonyl-7,7-bis(phenylmethoxymethyl)dec-9-en-5-one
CID 102476765
2-Acetyl-3-[4-(2-phenylmethoxyethylsulfinyl)phenyl]butanoic acid
CID 20197549
2-Acetyl-3-[4-(2-phenylmethoxyethylsulfonyl)phenyl]butanoic acid
CID 20197583
2-(hydroxymethyl)-4-phenylmethoxy-3-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentan-1-one
CID 20330585
3-Oxo-2-[2-[4-(2-phenylmethoxyethylsulfinyl)phenyl]ethyl]butanoic acid
CID 53933639
2-[Hydroxy-(4-methylsulfonylphenyl)methyl]cyclohexan-1-one
CID 53969091
3-Oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
CID 54421848
2-Cyclopentyl-1-[4-(3-phenylmethoxypropylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
CID 67084566
2-(Hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
CID 70585522
(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91366100
(5R,6R,9R)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91525603

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one?
The IUPAC name of cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one (CID 11317719) is cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one?
The canonical SMILES for cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one is Cc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@@H](O)CCCCOCc2ccccc2)cc1.
What is the InChIKey of cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one?
The InChIKey is GXJPUAAJGINDOP-SAVWWLPVSA-N. The full InChI is InChI=1S/C28H36O5S/c1-22-12-14-24(15-13-22)34(31,32)20-8-17-28(2)18-16-26(30)27(28)25(29)11-6-7-19-33-21-23-9-4-3-5-10-23/h3-5,8-10,12-15,20,25,27,29H,6-7,11,16-19,21H2,1-2H3/b20-8+/t25-,27+,28+/m0/s1.
What are the key properties of cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one?
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one has a molecular weight of 484.66 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 11317719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).