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

C23H31ClO6 — CID 6555067

IUPACditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17-,18+,23+/m1/s1
InChIKeyQGSYQWMAQIQJSC-ZHSNQQFMSA-N
MW438.95 g/mol
LogP4.06
Rot. Bonds3

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

ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 6555067) has the molecular formula C23H31ClO6 and a molecular weight of 438.95 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID6555067
Molecular FormulaC23H31ClO6
Molecular Weight438.95 g/mol
Exact Mass438.18
IUPAC Nameditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H31ClO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17-,18+,23+/m1/s1
InChIKeyQGSYQWMAQIQJSC-ZHSNQQFMSA-N
XLogP4.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.06
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,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 6555067) is ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is QGSYQWMAQIQJSC-ZHSNQQFMSA-N. The full InChI is InChI=1S/C23H31ClO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17-,18+,23+/m1/s1.
What are the key properties of ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 438.95 g/mol, XLogP of 4.06, 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,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 6555067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).