dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate

C22H28O5 — CID 139252619

IUPACdimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@](C)(OC)[C@@H]1CC(C(=O)OC)(C(=O)OC)C/C1=C/C=C/c1ccccc1
InChIInChI=1S/C22H28O5/c1-21(2,27-5)18-15-22(19(23)25-3,20(24)26-4)14-17(18)13-9-12-16-10-7-6-8-11-16/h6-13,18H,14-15H2,1-5H3/b12-9+,17-13-/t18-/m1/s1/i1D3/t18-,21+
InChIKeyUBHSPBPXYFLABR-DYFHHFBMSA-N
MW375.48 g/mol
LogP3.79
Rot. Bonds7

About dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate

dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate (PubChem CID 139252619) has the molecular formula C22H28O5 and a molecular weight of 375.48 g/mol. Its IUPAC name is dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
PubChem CID139252619
Molecular FormulaC22H28O5
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Namedimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@](C)(OC)[C@@H]1CC(C(=O)OC)(C(=O)OC)C/C1=C/C=C/c1ccccc1
InChIInChI=1S/C22H28O5/c1-21(2,27-5)18-15-22(19(23)25-3,20(24)26-4)14-17(18)13-9-12-16-10-7-6-8-11-16/h6-13,18H,14-15H2,1-5H3/b12-9+,17-13-/t18-/m1/s1/i1D3/t18-,21+
InChIKeyUBHSPBPXYFLABR-DYFHHFBMSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Epiplakinic Acid E Methyl Ester
CID 10384925
(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-acetic acid ethyl ester
CID 2865029
methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
CID 15705117
methyl 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
CID 15705118
methyl 2-[(3S,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate
CID 44585433
methyl 2-[(3R,5R)-3,5-dimethyl-5-[(7E,11Z)-2-methyl-12-phenyldodeca-7,11-dienyl]dioxolan-3-yl]acetate
CID 44585482
Epiplakinic acid E
CID 44585483
Methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
CID 85128188
Diethyl (2-phenylpropan-2-yl)propanedioate
CID 298884
dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139252617
dimethyl (4R)-4-(4-fluorophenyl)cyclopent-2-ene-1,1-dicarboxylate
CID 154713733
dimethyl (4R)-4-(2-fluorophenyl)cyclopent-2-ene-1,1-dicarboxylate
CID 154715551

Frequently Asked Questions

What is the IUPAC name of dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate (CID 139252619) is dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate is [2H]C([2H])([2H])[C@@](C)(OC)[C@@H]1CC(C(=O)OC)(C(=O)OC)C/C1=C/C=C/c1ccccc1.
What is the InChIKey of dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
The InChIKey is UBHSPBPXYFLABR-DYFHHFBMSA-N. The full InChI is InChI=1S/C22H28O5/c1-21(2,27-5)18-15-22(19(23)25-3,20(24)26-4)14-17(18)13-9-12-16-10-7-6-8-11-16/h6-13,18H,14-15H2,1-5H3/b12-9+,17-13-/t18-/m1/s1/i1D3/t18-,21+.
What are the key properties of dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate has a molecular weight of 375.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3Z,4R)-3-[(E)-3-phenylprop-2-enylidene]-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 139252619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).