trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate

C31H34O7 — CID 132571858

IUPACtrans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](c2ccc(OC)c(OC)c2)C(c2ccccc2)(c2ccccc2)[C@H]1O
InChIInChI=1S/C31H34O7/c1-5-37-28(33)30(29(34)38-6-2)20-24(21-17-18-25(35-3)26(19-21)36-4)31(27(30)32,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-19,24,27,32H,5-6,20H2,1-4H3/t24-,27-/m0/s1
InChIKeyHOGUZQORLSDNKY-IGKIAQTJSA-N
MW518.61 g/mol
LogP4.65
Rot. Bonds9

About trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate

trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate (PubChem CID 132571858) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
PubChem CID132571858
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Nametrans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](c2ccc(OC)c(OC)c2)C(c2ccccc2)(c2ccccc2)[C@H]1O
InChIInChI=1S/C31H34O7/c1-5-37-28(33)30(29(34)38-6-2)20-24(21-17-18-25(35-3)26(19-21)36-4)31(27(30)32,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-19,24,27,32H,5-6,20H2,1-4H3/t24-,27-/m0/s1
InChIKeyHOGUZQORLSDNKY-IGKIAQTJSA-N
XLogP4.65
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 86302942
ethyl 1-[(2-chlorophenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71720434
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
ethyl 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxylate
CID 13248012
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562176

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate (CID 132571858) is trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](c2ccc(OC)c(OC)c2)C(c2ccccc2)(c2ccccc2)[C@H]1O.
What is the InChIKey of trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate?
The InChIKey is HOGUZQORLSDNKY-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H34O7/c1-5-37-28(33)30(29(34)38-6-2)20-24(21-17-18-25(35-3)26(19-21)36-4)31(27(30)32,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-19,24,27,32H,5-6,20H2,1-4H3/t24-,27-/m0/s1.
What are the key properties of trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate?
trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 132571858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).