ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate

C30H40N2O7S — CID 98081159

IUPACditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H40N2O7S/c1-19-14-16-21(17-15-19)40(36,37)32-31-22-18-30(8,35)25(27(34)39-29(5,6)7)23(20-12-10-9-11-13-20)24(22)26(33)38-28(2,3)4/h9-17,23-25,32,35H,18H2,1-8H3/b31-22-/t23-,24-,25+,30-/m1/s1
InChIKeyYDQFEAJMPQODHM-WEBKNVSCSA-N
MW572.72 g/mol
LogP4.48
Rot. Bonds6

About ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate

ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 98081159) has the molecular formula C30H40N2O7S and a molecular weight of 572.72 g/mol. Its IUPAC name is ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID98081159
Molecular FormulaC30H40N2O7S
Molecular Weight572.72 g/mol
Exact Mass572.26
IUPAC Nameditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N/N=C2/C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H40N2O7S/c1-19-14-16-21(17-15-19)40(36,37)32-31-22-18-30(8,35)25(27(34)39-29(5,6)7)23(20-12-10-9-11-13-20)24(22)26(33)38-28(2,3)4/h9-17,23-25,32,35H,18H2,1-8H3/b31-22-/t23-,24-,25+,30-/m1/s1
InChIKeyYDQFEAJMPQODHM-WEBKNVSCSA-N
XLogP4.48
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate (CID 98081159) is ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate is Cc1ccc(S(=O)(=O)N/N=C2/C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is YDQFEAJMPQODHM-WEBKNVSCSA-N. The full InChI is InChI=1S/C30H40N2O7S/c1-19-14-16-21(17-15-19)40(36,37)32-31-22-18-30(8,35)25(27(34)39-29(5,6)7)23(20-12-10-9-11-13-20)24(22)26(33)38-28(2,3)4/h9-17,23-25,32,35H,18H2,1-8H3/b31-22-/t23-,24-,25+,30-/m1/s1.
What are the key properties of ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 572.72 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 98081159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).