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

C33H38O8S — CID 45142179

IUPACdiethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C33H38O8S/c1-4-39-31(34)33(32(35)40-5-2)20-29(42(36,37)27-18-16-24(3)17-19-27)30(41-22-26-14-10-7-11-15-26)28(33)23-38-21-25-12-8-6-9-13-25/h6-19,28-30H,4-5,20-23H2,1-3H3/t28-,29+,30+/m0/s1
InChIKeyVCGIQYGZZPGAJW-FRXPANAUSA-N
MW594.73 g/mol
LogP5.07
Rot. Bonds13

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

diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 45142179) has the molecular formula C33H38O8S and a molecular weight of 594.73 g/mol. Its IUPAC name is diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
PubChem CID45142179
Molecular FormulaC33H38O8S
Molecular Weight594.73 g/mol
Exact Mass594.23
IUPAC Namediethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C33H38O8S/c1-4-39-31(34)33(32(35)40-5-2)20-29(42(36,37)27-18-16-24(3)17-19-27)30(41-22-26-14-10-7-11-15-26)28(33)23-38-21-25-12-8-6-9-13-25/h6-19,28-30H,4-5,20-23H2,1-3H3/t28-,29+,30+/m0/s1
InChIKeyVCGIQYGZZPGAJW-FRXPANAUSA-N
XLogP5.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 55.07
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
dimethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate
CID 45141946
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
dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924816

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate (CID 45142179) is diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is VCGIQYGZZPGAJW-FRXPANAUSA-N. The full InChI is InChI=1S/C33H38O8S/c1-4-39-31(34)33(32(35)40-5-2)20-29(42(36,37)27-18-16-24(3)17-19-27)30(41-22-26-14-10-7-11-15-26)28(33)23-38-21-25-12-8-6-9-13-25/h6-19,28-30H,4-5,20-23H2,1-3H3/t28-,29+,30+/m0/s1.
What are the key properties of diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate?
diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 594.73 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4R)-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 45142179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).