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

C28H36O4S — CID 11408761

IUPACcis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
SMILESCc1ccc(S(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@@H](O)CCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H36O4S/c1-22-12-14-24(15-13-22)33(31)20-8-17-28(2)18-16-26(30)27(28)25(29)11-6-7-19-32-21-23-9-4-3-5-10-23/h3-5,8-10,12-15,20,25,27,29H,6-7,11,16-19,21H2,1-2H3/b20-8+/t25-,27+,28+,33?/m0/s1
InChIKeyLZXJEYQXWLNQPV-OAEGSQJBSA-N
MW468.66 g/mol
LogP5.74
Rot. Bonds12

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

cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one (PubChem CID 11408761) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
PubChem CID11408761
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Namecis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
SMILESCc1ccc(S(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@@H](O)CCCCOCc2ccccc2)cc1
InChIInChI=1S/C28H36O4S/c1-22-12-14-24(15-13-22)33(31)20-8-17-28(2)18-16-26(30)27(28)25(29)11-6-7-19-32-21-23-9-4-3-5-10-23/h3-5,8-10,12-15,20,25,27,29H,6-7,11,16-19,21H2,1-2H3/b20-8+/t25-,27+,28+,33?/m0/s1
InChIKeyLZXJEYQXWLNQPV-OAEGSQJBSA-N
XLogP5.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-3-[4-(2-phenylmethoxyethylsulfanyl)phenyl]butanoic acid
CID 20197425
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
3-Oxo-2-[2-[4-(2-phenylmethoxyethylsulfonyl)phenyl]ethyl]butanoic acid
CID 54421848
2-(Hydroxymethyl)-4-phenylmethoxy-3-(1-phenylsulfanyloct-2-enyl)cyclopentan-1-one
CID 70585522
3-Oxo-6-[4-(2-phenylmethoxyethylsulfinyl)phenyl]hexanoic acid
CID 150258049
(1S,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 11226504
[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate
CID 11238965
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
CID 11317719
cis-(2R,3S)-2-[(1R)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
CID 11328852

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)sulfinylprop-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)sulfinylprop-2-enyl]cyclopentan-1-one (CID 11408761) is cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-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)sulfinylprop-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)sulfinylprop-2-enyl]cyclopentan-1-one is Cc1ccc(S(=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)sulfinylprop-2-enyl]cyclopentan-1-one?
The InChIKey is LZXJEYQXWLNQPV-OAEGSQJBSA-N. The full InChI is InChI=1S/C28H36O4S/c1-22-12-14-24(15-13-22)33(31)20-8-17-28(2)18-16-26(30)27(28)25(29)11-6-7-19-32-21-23-9-4-3-5-10-23/h3-5,8-10,12-15,20,25,27,29H,6-7,11,16-19,21H2,1-2H3/b20-8+/t25-,27+,28+,33?/m0/s1.
What are the key properties of cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one?
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one has a molecular weight of 468.66 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 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)sulfinylprop-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 11408761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).