cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

C20H26O5 — CID 177406977

IUPACcis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(O)c1ccccc1
InChIInChI=1S/C20H26O5/c1-5-24-17(21)19(18(22)25-6-2)12-16(14(3)4)20(23,13-19)15-10-8-7-9-11-15/h7-11,16,23H,3,5-6,12-13H2,1-2,4H3/t16-,20+/m1/s1
InChIKeyUUDKPVXLRXDJSH-UZLBHIALSA-N
MW346.42 g/mol
LogP2.97
Rot. Bonds6

About cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate

cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (PubChem CID 177406977) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
PubChem CID177406977
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namecis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
SMILESC=C(C)[C@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(O)c1ccccc1
InChIInChI=1S/C20H26O5/c1-5-24-17(21)19(18(22)25-6-2)12-16(14(3)4)20(23,13-19)15-10-8-7-9-11-15/h7-11,16,23H,3,5-6,12-13H2,1-2,4H3/t16-,20+/m1/s1
InChIKeyUUDKPVXLRXDJSH-UZLBHIALSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.97
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)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
trans-ethyl (1R,2S)-2-(4-methylphenyl)-1-phenylcyclopropane-1-carboxylate
CID 102087442
cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-thiophen-2-ylethenyl)cyclopentane-1,1-dicarboxylate
CID 11279615
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
diethyl (4E)-3-hydroxy-3-phenyl-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 102193466
3-O-butyl 1-O,1-O'-diethyl (2S,3R,5R)-2-phenyl-5-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
CID 122379513
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate (CID 177406977) is cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is C=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)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
The InChIKey is UUDKPVXLRXDJSH-UZLBHIALSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-24-17(21)19(18(22)25-6-2)12-16(14(3)4)20(23,13-19)15-10-8-7-9-11-15/h7-11,16,23H,3,5-6,12-13H2,1-2,4H3/t16-,20+/m1/s1.
What are the key properties of cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate?
cis-diethyl (3R,4R)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.97, 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)-3-hydroxy-3-phenyl-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177406977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).