diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate

C22H30O6 — CID 10949173

IUPACdiethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCC(=O)[C@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C22H30O6/c1-4-27-20(25)22(3,21(26)28-5-2)16-12-14-18(24)19(16)17(23)13-11-15-9-7-6-8-10-15/h6-10,16-17,19,23H,4-5,11-14H2,1-3H3/t16-,17-,19-/m1/s1
InChIKeyOLKSNLBWHVJHKQ-ZHALLVOQSA-N
MW390.48 g/mol
LogP2.71
Rot. Bonds9

About diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate

diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate (PubChem CID 10949173) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate
PubChem CID10949173
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namediethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCC(=O)[C@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C22H30O6/c1-4-27-20(25)22(3,21(26)28-5-2)16-12-14-18(24)19(16)17(23)13-11-15-9-7-6-8-10-15/h6-10,16-17,19,23H,4-5,11-14H2,1-3H3/t16-,17-,19-/m1/s1
InChIKeyOLKSNLBWHVJHKQ-ZHALLVOQSA-N
XLogP2.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.71
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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Related Compounds

1,3-Diethyl 4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexanedicarboxylate
CID 98466
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Dipropan-2-yl 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3129707
diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
CID 5310652
Diethyl 2-(3-cyclopropyl-3-oxo-1-phenylpropyl)malonate
CID 267156
(3R,4S)-4-ethenyl-3-[(1R)-1-hydroxy-3-oxo-3-phenylpropyl]-4-methyloxolan-2-one
CID 44255234
diethyl 2-[3-oxo-1-phenyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]propanedioate
CID 45268915
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 2802890
SC 33459
CID 133651
2-[(2-Oxocyclohexyl)-phenyl-methyl]-malonic acid, diethyl ester
CID 604583
Ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
CID 85249098
(S)-5-hydroxy-3-oxo-7-phenyl-heptanoic acid tert-butyl ester
CID 11055444

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate (CID 10949173) is diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCC(=O)[C@H]1[C@H](O)CCc1ccccc1.
What is the InChIKey of diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate?
The InChIKey is OLKSNLBWHVJHKQ-ZHALLVOQSA-N. The full InChI is InChI=1S/C22H30O6/c1-4-27-20(25)22(3,21(26)28-5-2)16-12-14-18(24)19(16)17(23)13-11-15-9-7-6-8-10-15/h6-10,16-17,19,23H,4-5,11-14H2,1-3H3/t16-,17-,19-/m1/s1.
What are the key properties of diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate?
diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate has a molecular weight of 390.48 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate is sourced from PubChem (CID 10949173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).