dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C23H30O8 — CID 51399752

IUPACdipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)c1ccc([C@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C23H30O8/c1-12(2)30-21(26)18-16(24)11-23(5,28)19(22(27)31-13(3)4)17(18)14-7-9-15(10-8-14)20(25)29-6/h7-10,12-13,17-19,28H,11H2,1-6H3/t17-,18+,19+,23-/m0/s1
InChIKeyCZCYWGTVNNUEQB-LVBDUCALSA-N
MW434.49 g/mol
LogP2.42
Rot. Bonds6

About dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 51399752) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID51399752
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Namedipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)c1ccc([C@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C23H30O8/c1-12(2)30-21(26)18-16(24)11-23(5,28)19(22(27)31-13(3)4)17(18)14-7-9-15(10-8-14)20(25)29-6/h7-10,12-13,17-19,28H,11H2,1-6H3/t17-,18+,19+,23-/m0/s1
InChIKeyCZCYWGTVNNUEQB-LVBDUCALSA-N
XLogP2.42
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4527695
dimethyl (1S,2R,3R,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7086945
dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225
ditert-butyl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3834685
dipropan-2-yl (1S,2R,3S,4S)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1417034
dipropan-2-yl (1S,2S,3S,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124718493
dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1125640
dipropan-2-yl (1R,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236230
dipropan-2-yl (1R,2R,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 7098171
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-pyridin-3-ylcyclohexane-1,3-dicarboxylate
CID 1125645
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 51399752) is dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COC(=O)c1ccc([C@H]2[C@H](C(=O)OC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is CZCYWGTVNNUEQB-LVBDUCALSA-N. The full InChI is InChI=1S/C23H30O8/c1-12(2)30-21(26)18-16(24)11-23(5,28)19(22(27)31-13(3)4)17(18)14-7-9-15(10-8-14)20(25)29-6/h7-10,12-13,17-19,28H,11H2,1-6H3/t17-,18+,19+,23-/m0/s1.
What are the key properties of dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 51399752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).