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

C24H34O7 — CID 41032739

IUPACditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOc1ccc([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/C24H34O7/c1-22(2,3)30-20(26)18-16(25)13-24(7,28)19(21(27)31-23(4,5)6)17(18)14-9-11-15(29-8)12-10-14/h9-12,17-19,28H,13H2,1-8H3/t17-,18+,19+,24-/m0/s1
InChIKeyOMZZVFUQHSVKQX-LUCIHVKJSA-N
MW434.53 g/mol
LogP3.42
Rot. Bonds4

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

ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 41032739) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID41032739
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Nameditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOc1ccc([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/C24H34O7/c1-22(2,3)30-20(26)18-16(25)13-24(7,28)19(21(27)31-23(4,5)6)17(18)14-9-11-15(29-8)12-10-14/h9-12,17-19,28H,13H2,1-8H3/t17-,18+,19+,24-/m0/s1
InChIKeyOMZZVFUQHSVKQX-LUCIHVKJSA-N
XLogP3.42
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7102309
ditert-butyl (1S,2S,3R,4R)-4-hydroxy-2-(4-hydroxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98272786
ditert-butyl (1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 6555067
ditert-butyl (1R,2S,3R,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98229927
ditert-butyl (1S,2R,3S,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 40782850
ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3834685
ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2888889
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3245327
ditert-butyl (1R,2R,3R,4R)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236228
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 41032739) is ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COc1ccc([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,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is OMZZVFUQHSVKQX-LUCIHVKJSA-N. The full InChI is InChI=1S/C24H34O7/c1-22(2,3)30-20(26)18-16(25)13-24(7,28)19(21(27)31-23(4,5)6)17(18)14-9-11-15(29-8)12-10-14/h9-12,17-19,28H,13H2,1-8H3/t17-,18+,19+,24-/m0/s1.
What are the key properties of ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 41032739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).