dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

C17H20O6 — CID 11877832

IUPACdimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C17H20O6/c1-17(21)9-11(18)13(15(19)22-2)12(14(17)16(20)23-3)10-7-5-4-6-8-10/h4-8,12-14,21H,9H2,1-3H3/t12-,13-,14+,17+/m0/s1
InChIKeyNRKXAVULMYQWDF-SZOQZIPDSA-N
MW320.34 g/mol
LogP1.07
Rot. Bonds3

About dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 11877832) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID11877832
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namedimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C17H20O6/c1-17(21)9-11(18)13(15(19)22-2)12(14(17)16(20)23-3)10-7-5-4-6-8-10/h4-8,12-14,21H,9H2,1-3H3/t12-,13-,14+,17+/m0/s1
InChIKeyNRKXAVULMYQWDF-SZOQZIPDSA-N
XLogP1.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.07
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 (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (CID 11877832) is dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is NRKXAVULMYQWDF-SZOQZIPDSA-N. The full InChI is InChI=1S/C17H20O6/c1-17(21)9-11(18)13(15(19)22-2)12(14(17)16(20)23-3)10-7-5-4-6-8-10/h4-8,12-14,21H,9H2,1-3H3/t12-,13-,14+,17+/m0/s1.
What are the key properties of dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 320.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11877832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).