dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate

C31H34O8S — CID 45141946

IUPACdimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C31H34O8S/c1-22-14-16-25(17-15-22)40(34,35)27-18-31(29(32)36-2,30(33)37-3)26(21-38-19-23-10-6-4-7-11-23)28(27)39-20-24-12-8-5-9-13-24/h4-17,26-28H,18-21H2,1-3H3/t26-,27+,28+/m0/s1
InChIKeyZCTCUQJPJRCENJ-UPRLRBBYSA-N
MW566.67 g/mol
LogP4.29
Rot. Bonds11

About dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate

dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 45141946) has the molecular formula C31H34O8S and a molecular weight of 566.67 g/mol. Its IUPAC name is dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
PubChem CID45141946
Molecular FormulaC31H34O8S
Molecular Weight566.67 g/mol
Exact Mass566.20
IUPAC Namedimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C31H34O8S/c1-22-14-16-25(17-15-22)40(34,35)27-18-31(29(32)36-2,30(33)37-3)26(21-38-19-23-10-6-4-7-11-23)28(27)39-20-24-12-8-5-9-13-24/h4-17,26-28H,18-21H2,1-3H3/t26-,27+,28+/m0/s1
InChIKeyZCTCUQJPJRCENJ-UPRLRBBYSA-N
XLogP4.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743845
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
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
(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
(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
dimethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 45139368
diethyl (2S,3R,4R)-2-[1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfonyl-3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 45139369
[(2S,3R,4R)-1-(hydroxymethyl)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentyl]methanol
CID 45142178
diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45142179
dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
CID 50924662
diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
CID 50924663

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate (CID 45141946) is dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is ZCTCUQJPJRCENJ-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H34O8S/c1-22-14-16-25(17-15-22)40(34,35)27-18-31(29(32)36-2,30(33)37-3)26(21-38-19-23-10-6-4-7-11-23)28(27)39-20-24-12-8-5-9-13-24/h4-17,26-28H,18-21H2,1-3H3/t26-,27+,28+/m0/s1.
What are the key properties of dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 566.67 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 45141946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).