[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate

C31H39BrO6S — CID 11238965

IUPAC[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate
SMILESCc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@H](CCCCOCc2ccccc2)OC(=O)C(C)Br)cc1
InChIInChI=1S/C31H39BrO6S/c1-23-13-15-26(16-14-23)39(35,36)21-9-18-31(3)19-17-27(33)29(31)28(38-30(34)24(2)32)12-7-8-20-37-22-25-10-5-4-6-11-25/h4-6,9-11,13-16,21,24,28-29H,7-8,12,17-20,22H2,1-3H3/b21-9+/t24?,28-,29-,31+/m0/s1
InChIKeyQFEDJQLGTKSNLV-GNLDOAJWSA-N
MW619.62 g/mol
LogP6.74
Rot. Bonds14

About [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate

[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate (PubChem CID 11238965) has the molecular formula C31H39BrO6S and a molecular weight of 619.62 g/mol. Its IUPAC name is [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate.

Molecular Properties

Compound Name[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate
PubChem CID11238965
Molecular FormulaC31H39BrO6S
Molecular Weight619.62 g/mol
Exact Mass618.17
IUPAC Name[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate
SMILESCc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@H](CCCCOCc2ccccc2)OC(=O)C(C)Br)cc1
InChIInChI=1S/C31H39BrO6S/c1-23-13-15-26(16-14-23)39(35,36)21-9-18-31(3)19-17-27(33)29(31)28(38-30(34)24(2)32)12-7-8-20-37-22-25-10-5-4-6-11-25/h4-6,9-11,13-16,21,24,28-29H,7-8,12,17-20,22H2,1-3H3/b21-9+/t24?,28-,29-,31+/m0/s1
InChIKeyQFEDJQLGTKSNLV-GNLDOAJWSA-N
XLogP6.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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
cis-(2R,3S)-2-[(1S)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfinylprop-2-enyl]cyclopentan-1-one
CID 11408761
cis-(2R,3S)-2-[(1R)-1-hydroxy-5-phenylmethoxypentyl]-3-methyl-3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclopentan-1-one
CID 11465862
(1R,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 15886430

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate?
The IUPAC name of [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate (CID 11238965) is [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate.
What is the SMILES notation for [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate?
The canonical SMILES for [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate is Cc1ccc(S(=O)(=O)/C=C/C[C@]2(C)CCC(=O)[C@H]2[C@H](CCCCOCc2ccccc2)OC(=O)C(C)Br)cc1.
What is the InChIKey of [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate?
The InChIKey is QFEDJQLGTKSNLV-GNLDOAJWSA-N. The full InChI is InChI=1S/C31H39BrO6S/c1-23-13-15-26(16-14-23)39(35,36)21-9-18-31(3)19-17-27(33)29(31)28(38-30(34)24(2)32)12-7-8-20-37-22-25-10-5-4-6-11-25/h4-6,9-11,13-16,21,24,28-29H,7-8,12,17-20,22H2,1-3H3/b21-9+/t24?,28-,29-,31+/m0/s1.
What are the key properties of [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate?
[(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate has a molecular weight of 619.62 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,2S)-2-methyl-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-5-oxocyclopentyl]-5-phenylmethoxypentyl] 2-bromopropanoate is sourced from PubChem (CID 11238965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).