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

C26H36O6S — CID 11016262

IUPAC(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol
SMILESCOCCOCO[C@H]1C[C@@H](COCc2ccccc2)[C@H]([C@H](O)C[S@@](=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H36O6S/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/h3-11,22-23,25-27H,12-19H2,1-2H3/t22-,23-,25+,26+,33+/m0/s1
InChIKeyVUMUPGPFRSHJIC-MZDYYYMLSA-N
MW476.64 g/mol
LogP3.71
Rot. Bonds14

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

(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol (PubChem CID 11016262) has the molecular formula C26H36O6S and a molecular weight of 476.64 g/mol. Its IUPAC name is (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol
PubChem CID11016262
Molecular FormulaC26H36O6S
Molecular Weight476.64 g/mol
Exact Mass476.22
IUPAC Name(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol
SMILESCOCCOCO[C@H]1C[C@@H](COCc2ccccc2)[C@H]([C@H](O)C[S@@](=O)c2ccc(C)cc2)C1
InChIInChI=1S/C26H36O6S/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/h3-11,22-23,25-27H,12-19H2,1-2H3/t22-,23-,25+,26+,33+/m0/s1
InChIKeyVUMUPGPFRSHJIC-MZDYYYMLSA-N
XLogP3.71
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.71
H-Bond Donors ≤ 51
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

(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenylmethoxybutan-2-ol
CID 13662192
2-(Hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
CID 75046634
1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol
CID 134982026
[(4S,5R)-5-(4-methylsulfonylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 135021978
(2S,4S)-4-[(2S,5R)-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-yl]-2-phenyl-1,3-dioxane
CID 139118804
[(3S,5S,6R,9R)-5-[(R)-(4-methylphenyl)sulfinyl]-3-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-9-yl]methanol
CID 10343431
[(1S,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 10672779
6-Methoxy-7-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14102424
benzyl 6-tosyl-6-deoxy-D-mannopyranoside
CID 23392918
[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 59585092
1-(5-Methyl-2-phenyl-1,3-dioxan-4-yl)-3-phenylsulfanylpropane-1,2,3-triol
CID 68214909

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol?
The IUPAC name of (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol (CID 11016262) is (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol.
What is the SMILES notation for (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol?
The canonical SMILES for (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol is COCCOCO[C@H]1C[C@@H](COCc2ccccc2)[C@H]([C@H](O)C[S@@](=O)c2ccc(C)cc2)C1.
What is the InChIKey of (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol?
The InChIKey is VUMUPGPFRSHJIC-MZDYYYMLSA-N. The full InChI is InChI=1S/C26H36O6S/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/h3-11,22-23,25-27H,12-19H2,1-2H3/t22-,23-,25+,26+,33+/m0/s1.
What are the key properties of (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol?
(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol has a molecular weight of 476.64 g/mol, XLogP of 3.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol is sourced from PubChem (CID 11016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).