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

C31H34O8S — CID 50924662

IUPACdimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C31H34O8S/c1-22-14-16-25(17-15-22)40(34,35)27-19-31(29(32)36-2,30(33)37-3)18-26(38-20-23-10-6-4-7-11-23)28(27)39-21-24-12-8-5-9-13-24/h4-17,26-28H,18-21H2,1-3H3/t26-,27+,28-/m1/s1
InChIKeyJUDNAKQDHRNVOG-OZNIXHKMSA-N
MW566.67 g/mol
LogP4.43
Rot. Bonds10

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

dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate (PubChem CID 50924662) has the molecular formula C31H34O8S and a molecular weight of 566.67 g/mol. Its IUPAC name is dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
PubChem CID50924662
Molecular FormulaC31H34O8S
Molecular Weight566.67 g/mol
Exact Mass566.20
IUPAC Namedimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C31H34O8S/c1-22-14-16-25(17-15-22)40(34,35)27-19-31(29(32)36-2,30(33)37-3)18-26(38-20-23-10-6-4-7-11-23)28(27)39-21-24-12-8-5-9-13-24/h4-17,26-28H,18-21H2,1-3H3/t26-,27+,28-/m1/s1
InChIKeyJUDNAKQDHRNVOG-OZNIXHKMSA-N
XLogP4.43
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.43
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
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
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
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
methyl 2-methyl-2-[(2S,3S,4S,5S,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 101009722

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate (CID 50924662) is dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
The InChIKey is JUDNAKQDHRNVOG-OZNIXHKMSA-N. The full InChI is InChI=1S/C31H34O8S/c1-22-14-16-25(17-15-22)40(34,35)27-19-31(29(32)36-2,30(33)37-3)18-26(38-20-23-10-6-4-7-11-23)28(27)39-21-24-12-8-5-9-13-24/h4-17,26-28H,18-21H2,1-3H3/t26-,27+,28-/m1/s1.
What are the key properties of dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate?
dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate has a molecular weight of 566.67 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R,5R)-3-(4-methylphenyl)sulfonyl-4,5-bis(phenylmethoxy)cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 50924662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).