[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol

C29H34O6S — CID 45142178

IUPAC[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol
SMILESCc1ccc(S(=O)(=O)[C@@H]2CC(CO)(CO)[C@@H](COCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C29H34O6S/c1-22-12-14-25(15-13-22)36(32,33)27-16-29(20-30,21-31)26(19-34-17-23-8-4-2-5-9-23)28(27)35-18-24-10-6-3-7-11-24/h2-15,26-28,30-31H,16-21H2,1H3/t26-,27+,28+/m0/s1
InChIKeyGLCCEEUUMWQXGE-UPRLRBBYSA-N
MW510.65 g/mol
LogP3.93
Rot. Bonds11

About [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol

[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol (PubChem CID 45142178) has the molecular formula C29H34O6S and a molecular weight of 510.65 g/mol. Its IUPAC name is [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol
PubChem CID45142178
Molecular FormulaC29H34O6S
Molecular Weight510.65 g/mol
Exact Mass510.21
IUPAC Name[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol
SMILESCc1ccc(S(=O)(=O)[C@@H]2CC(CO)(CO)[C@@H](COCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C29H34O6S/c1-22-12-14-25(15-13-22)36(32,33)27-16-29(20-30,21-31)26(19-34-17-23-8-4-2-5-9-23)28(27)35-18-24-10-6-3-7-11-24/h2-15,26-28,30-31H,16-21H2,1H3/t26-,27+,28+/m0/s1
InChIKeyGLCCEEUUMWQXGE-UPRLRBBYSA-N
XLogP3.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol with MolForge

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Related Compounds

1-[(4S,5R)-4-methoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(4-methylphenyl)sulfonylethanol
CID 134982026
[(2S,3R,4S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 15888072
2-(1,2-Diphenylethenoxymethyl)-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 91382865
[(2S,5S)-3-hydroxy-4-(3-phenylmethoxypropoxy)-5-(phenylsulfanylmethyl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 140429313
[(2R,3R,4R,5R)-6-benzylsulfanyl-1,2,4,5-tetrahydroxy-6-phenylmethoxyhexan-3-yl] 4-methylbenzenesulfonate
CID 142829606
(5R)-2-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 173979835
(1S)-1-[(1R,2R,4S)-4-(2-methoxyethoxymethoxy)-2-(phenylmethoxymethyl)cyclopentyl]-2-[(R)-(4-methylphenyl)sulfinyl]ethanol
CID 11016262
(2S,4R)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylmethoxyhexan-2-ol
CID 11463033
(3R,4R,5S,7R)-8-methyl-4-(4-methylphenyl)sulfonyl-1-phenyl-7-phenylmethoxynonane-3,5-diol
CID 11466373
[(1R,2R,3S,5S)-5-hydroxy-2-methyl-3-(phenylmethoxymethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 11784462
(2R,3S,5S)-2-[(4-methylphenyl)sulfonylmethyl]-5-(phenylmethoxymethyl)oxolan-3-ol
CID 17747594
(2R,3R,4R)-2-(4-methylphenyl)sulfonyl-3,5-bis(phenylmethoxy)pentane-1,4-diol
CID 42598085

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol?
The IUPAC name of [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol (CID 45142178) is [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol.
What is the SMILES notation for [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol?
The canonical SMILES for [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol is Cc1ccc(S(=O)(=O)[C@@H]2CC(CO)(CO)[C@@H](COCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol?
The InChIKey is GLCCEEUUMWQXGE-UPRLRBBYSA-N. The full InChI is InChI=1S/C29H34O6S/c1-22-12-14-25(15-13-22)36(32,33)27-16-29(20-30,21-31)26(19-34-17-23-8-4-2-5-9-23)28(27)35-18-24-10-6-3-7-11-24/h2-15,26-28,30-31H,16-21H2,1H3/t26-,27+,28+/m0/s1.
What are the key properties of [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol?
[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol has a molecular weight of 510.65 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol is sourced from PubChem (CID 45142178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).