diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate

C33H38O8S — CID 50924663

IUPACdiethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C33H38O8S/c1-4-38-31(34)33(32(35)39-5-2)20-28(40-22-25-12-8-6-9-13-25)30(41-23-26-14-10-7-11-15-26)29(21-33)42(36,37)27-18-16-24(3)17-19-27/h6-19,28-30H,4-5,20-23H2,1-3H3/t28-,29+,30-/m1/s1
InChIKeyYQLWUTQCXVEFEO-DYIKCSJPSA-N
MW594.73 g/mol
LogP5.21
Rot. Bonds12

About diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate

diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate (PubChem CID 50924663) has the molecular formula C33H38O8S and a molecular weight of 594.73 g/mol. Its IUPAC name is diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
PubChem CID50924663
Molecular FormulaC33H38O8S
Molecular Weight594.73 g/mol
Exact Mass594.23
IUPAC Namediethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C33H38O8S/c1-4-38-31(34)33(32(35)39-5-2)20-28(40-22-25-12-8-6-9-13-25)30(41-23-26-14-10-7-11-15-26)29(21-33)42(36,37)27-18-16-24(3)17-19-27/h6-19,28-30H,4-5,20-23H2,1-3H3/t28-,29+,30-/m1/s1
InChIKeyYQLWUTQCXVEFEO-DYIKCSJPSA-N
XLogP5.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 55.21
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
methyl 2-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 10054916
methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 11814830
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-6-(trityloxymethyl)oxan-4-yl]propanedioate
CID 44543343
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
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
dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924816
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
CID 50924817
methyl 2-[(2R,3R,4S,5R,6S)-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 71619762

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate (CID 50924663) is diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
The InChIKey is YQLWUTQCXVEFEO-DYIKCSJPSA-N. The full InChI is InChI=1S/C33H38O8S/c1-4-38-31(34)33(32(35)39-5-2)20-28(40-22-25-12-8-6-9-13-25)30(41-23-26-14-10-7-11-15-26)29(21-33)42(36,37)27-18-16-24(3)17-19-27/h6-19,28-30H,4-5,20-23H2,1-3H3/t28-,29+,30-/m1/s1.
What are the key properties of diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate has a molecular weight of 594.73 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 50924663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).