cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate

C19H24O5 — CID 177406220

IUPACcis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(O)c1ccccc1
InChIInChI=1S/C19H24O5/c1-4-14-12-18(16(20)23-5-2,17(21)24-6-3)13-19(14,22)15-10-8-7-9-11-15/h4,7-11,14,22H,1,5-6,12-13H2,2-3H3/t14-,19+/m0/s1
InChIKeyRLTILXFILNGSGV-IFXJQAMLSA-N
MW332.40 g/mol
LogP2.58
Rot. Bonds6

About cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate

cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate (PubChem CID 177406220) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
PubChem CID177406220
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namecis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(O)c1ccccc1
InChIInChI=1S/C19H24O5/c1-4-14-12-18(16(20)23-5-2,17(21)24-6-3)13-19(14,22)15-10-8-7-9-11-15/h4,7-11,14,22H,1,5-6,12-13H2,2-3H3/t14-,19+/m0/s1
InChIKeyRLTILXFILNGSGV-IFXJQAMLSA-N
XLogP2.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 177406977
ethyl (1R,5S,7R)-7-ethenyl-3,4-dioxo-1-phenyl-2-azabicyclo[3.2.0]heptane-5-carboxylate
CID 12662441
diethyl (4E)-3-hydroxy-3-phenyl-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 102193466
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
CID 20504379
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
ethyl (2Z)-2-(4-hydroxy-5-methyl-4-phenylpyrrolidin-2-ylidene)propanoate
CID 11694754
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
CID 177396679

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate (CID 177406220) is cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(O)c1ccccc1.
What is the InChIKey of cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate?
The InChIKey is RLTILXFILNGSGV-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-14-12-18(16(20)23-5-2,17(21)24-6-3)13-19(14,22)15-10-8-7-9-11-15/h4,7-11,14,22H,1,5-6,12-13H2,2-3H3/t14-,19+/m0/s1.
What are the key properties of cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate?
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177406220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).