dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate

C20H26O6 — CID 99734614

IUPACdimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C20H26O6/c1-11(2)12-6-8-13(9-7-12)15-16(18(22)25-4)14(21)10-20(3,24)17(15)19(23)26-5/h6-9,11,15-17,24H,10H2,1-5H3/t15-,16-,17-,20+/m1/s1
InChIKeyAUDUOJRQQZETPZ-VIPLHTEESA-N
MW362.42 g/mol
LogP2.20
Rot. Bonds4

About dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate

dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 99734614) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID99734614
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namedimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C20H26O6/c1-11(2)12-6-8-13(9-7-12)15-16(18(22)25-4)14(21)10-20(3,24)17(15)19(23)26-5/h6-9,11,15-17,24H,10H2,1-5H3/t15-,16-,17-,20+/m1/s1
InChIKeyAUDUOJRQQZETPZ-VIPLHTEESA-N
XLogP2.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.20
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 dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate (CID 99734614) is dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate is COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is AUDUOJRQQZETPZ-VIPLHTEESA-N. The full InChI is InChI=1S/C20H26O6/c1-11(2)12-6-8-13(9-7-12)15-16(18(22)25-4)14(21)10-20(3,24)17(15)19(23)26-5/h6-9,11,15-17,24H,10H2,1-5H3/t15-,16-,17-,20+/m1/s1.
What are the key properties of dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 99734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).