ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

C24H34O6 — CID 7102309

IUPACditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H34O6/c1-14-9-11-15(12-10-14)17-18(20(26)29-22(2,3)4)16(25)13-24(8,28)19(17)21(27)30-23(5,6)7/h9-12,17-19,28H,13H2,1-8H3/t17-,18-,19-,24-/m1/s1
InChIKeyPVHOXEDDVYNHRL-ZVVFGRKBSA-N
MW418.53 g/mol
LogP3.72
Rot. Bonds3

About ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 7102309) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID7102309
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Nameditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H34O6/c1-14-9-11-15(12-10-14)17-18(20(26)29-22(2,3)4)16(25)13-24(8,28)19(17)21(27)30-23(5,6)7/h9-12,17-19,28H,13H2,1-8H3/t17-,18-,19-,24-/m1/s1
InChIKeyPVHOXEDDVYNHRL-ZVVFGRKBSA-N
XLogP3.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (CID 7102309) is ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is Cc1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is PVHOXEDDVYNHRL-ZVVFGRKBSA-N. The full InChI is InChI=1S/C24H34O6/c1-14-9-11-15(12-10-14)17-18(20(26)29-22(2,3)4)16(25)13-24(8,28)19(17)21(27)30-23(5,6)7/h9-12,17-19,28H,13H2,1-8H3/t17-,18-,19-,24-/m1/s1.
What are the key properties of ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7102309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).