1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone

C26H34O6S — CID 11113509

IUPAC1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
SMILESCOCCOCO[C@H]1C[C@@H](COCc2ccccc2)[C@H](C(=O)C[S@@](=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H34O6S/c1-20-8-10-24(11-9-20)33(28)18-26(27)25-15-23(32-19-30-13-12-29-2)14-22(25)17-31-16-21-6-4-3-5-7-21/h3-11,22-23,25H,12-19H2,1-2H3/t22-,23-,25+,33+/m0/s1
InChIKeyFCXOWNDFAOJGSI-WSZHPKKKSA-N
MW474.62 g/mol
LogP3.92
Rot. Bonds14

About 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone

1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone (PubChem CID 11113509) has the molecular formula C26H34O6S and a molecular weight of 474.62 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
PubChem CID11113509
Molecular FormulaC26H34O6S
Molecular Weight474.62 g/mol
Exact Mass474.21
IUPAC Name1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone
SMILESCOCCOCO[C@H]1C[C@@H](COCc2ccccc2)[C@H](C(=O)C[S@@](=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H34O6S/c1-20-8-10-24(11-9-20)33(28)18-26(27)25-15-23(32-19-30-13-12-29-2)14-22(25)17-31-16-21-6-4-3-5-7-21/h3-11,22-23,25H,12-19H2,1-2H3/t22-,23-,25+,33+/m0/s1
InChIKeyFCXOWNDFAOJGSI-WSZHPKKKSA-N
XLogP3.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743143
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
Methyl 2-[4-[[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]acetate
CID 20197526
methyl 5-oxo-3-phenylmethoxy-2-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 20330575
Methyl 5-oxo-3-phenylmethoxy-2-(1-phenylsulfanyloct-2-enyl)cyclopentane-1-carboxylate
CID 70586673
1-[(R)-(4-methylphenyl)sulfinyl]-6-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)-5-phenylmethoxyhexan-2-one
CID 10816670
(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol
CID 11016262
methyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743311
methyl (3S)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743485
methyl (3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 16743486
dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16744016

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
The IUPAC name of 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone (CID 11113509) is 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
The canonical SMILES for 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone is COCCOCO[C@H]1C[C@@H](COCc2ccccc2)[C@H](C(=O)C[S@@](=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
The InChIKey is FCXOWNDFAOJGSI-WSZHPKKKSA-N. The full InChI is InChI=1S/C26H34O6S/c1-20-8-10-24(11-9-20)33(28)18-26(27)25-15-23(32-19-30-13-12-29-2)14-22(25)17-31-16-21-6-4-3-5-7-21/h3-11,22-23,25H,12-19H2,1-2H3/t22-,23-,25+,33+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone?
1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone has a molecular weight of 474.62 g/mol, XLogP of 3.92, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanone is sourced from PubChem (CID 11113509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).