trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate

C34H40O10S — CID 101382251

IUPACtrans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C[C@H]1/C=C/CC(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H40O10S/c1-7-12-25-21-33(29(35)41-3,30(36)42-4)34(31(37)43-5,32(38)44-6)22-26(25)15-11-16-28(24-13-9-8-10-14-24)45(39,40)27-19-17-23(2)18-20-27/h7-11,13-15,17-20,25-26,28H,1,12,16,21-22H2,2-6H3/b15-11+/t25-,26-,28?/m1/s1
InChIKeyCIKYPVDRLHSJGW-RJRKAUCOSA-N
MW640.75 g/mol
LogP4.72
Rot. Bonds12

About trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate

trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate (PubChem CID 101382251) has the molecular formula C34H40O10S and a molecular weight of 640.75 g/mol. Its IUPAC name is trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametrans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate
PubChem CID101382251
Molecular FormulaC34H40O10S
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Nametrans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C[C@H]1/C=C/CC(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H40O10S/c1-7-12-25-21-33(29(35)41-3,30(36)42-4)34(31(37)43-5,32(38)44-6)22-26(25)15-11-16-28(24-13-9-8-10-14-24)45(39,40)27-19-17-23(2)18-20-27/h7-11,13-15,17-20,25-26,28H,1,12,16,21-22H2,2-6H3/b15-11+/t25-,26-,28?/m1/s1
InChIKeyCIKYPVDRLHSJGW-RJRKAUCOSA-N
XLogP4.72
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
CID 101221914
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzamide
CID 9184686
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2482590
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
CID 11313696
methyl (1R,2R,3R,4S)-2-[dimethyl(phenyl)silyl]-4-ethenyl-3-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1-carboxylate;methyl (1S,2S,3S,4R)-2-[dimethyl(phenyl)silyl]-4-ethenyl-3-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1-carboxylate
CID 139089494
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
tert-butyl 4-[(E)-1-(benzenesulfonyl)pent-3-enyl]benzoate
CID 101039858

Frequently Asked Questions

What is the IUPAC name of trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate?
The IUPAC name of trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate (CID 101382251) is trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate?
The canonical SMILES for trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate is C=CC[C@@H]1CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C[C@H]1/C=C/CC(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate?
The InChIKey is CIKYPVDRLHSJGW-RJRKAUCOSA-N. The full InChI is InChI=1S/C34H40O10S/c1-7-12-25-21-33(29(35)41-3,30(36)42-4)34(31(37)43-5,32(38)44-6)22-26(25)15-11-16-28(24-13-9-8-10-14-24)45(39,40)27-19-17-23(2)18-20-27/h7-11,13-15,17-20,25-26,28H,1,12,16,21-22H2,2-6H3/b15-11+/t25-,26-,28?/m1/s1.
What are the key properties of trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate?
trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate has a molecular weight of 640.75 g/mol, XLogP of 4.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tetramethyl (4R,5R)-4-[(E)-4-(4-methylphenyl)sulfonyl-4-phenylbut-1-enyl]-5-prop-2-enylcyclohexane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 101382251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).