bis[(1R)-2,2-diphenylcyclopentyl] oxalate

C36H34O4 — CID 102182330

IUPACbis[(1R)-2,2-diphenylcyclopentyl] oxalate
SMILESO=C(O[C@@H]1CCCC1(c1ccccc1)c1ccccc1)C(=O)O[C@@H]1CCCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34O4/c37-33(39-31-23-13-25-35(31,27-15-5-1-6-16-27)28-17-7-2-8-18-28)34(38)40-32-24-14-26-36(32,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-12,15-22,31-32H,13-14,23-26H2/t31-,32-/m1/s1
InChIKeyFCGLFVSYZLKXDB-ROJLCIKYSA-N
MW530.66 g/mol
LogP7.15
Rot. Bonds6

About bis[(1R)-2,2-diphenylcyclopentyl] oxalate

bis[(1R)-2,2-diphenylcyclopentyl] oxalate (PubChem CID 102182330) has the molecular formula C36H34O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is bis[(1R)-2,2-diphenylcyclopentyl] oxalate.

Molecular Properties

Compound Namebis[(1R)-2,2-diphenylcyclopentyl] oxalate
PubChem CID102182330
Molecular FormulaC36H34O4
Molecular Weight530.66 g/mol
Exact Mass530.25
IUPAC Namebis[(1R)-2,2-diphenylcyclopentyl] oxalate
SMILESO=C(O[C@@H]1CCCC1(c1ccccc1)c1ccccc1)C(=O)O[C@@H]1CCCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H34O4/c37-33(39-31-23-13-25-35(31,27-15-5-1-6-16-27)28-17-7-2-8-18-28)34(38)40-32-24-14-26-36(32,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-12,15-22,31-32H,13-14,23-26H2/t31-,32-/m1/s1
InChIKeyFCGLFVSYZLKXDB-ROJLCIKYSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

O-(2,2-diphenylcyclopentyl) methylsulfanylmethanethioate
CID 151840625
[(Z)-2-[(1R)-2,2-diphenylcyclopentyl]oxyethenyl] benzoate
CID 11090295
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
CID 164678101
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
CID 11096465
(3,3-diphenylpiperidin-4-yl) 2,2-diphenylacetate
CID 171975509
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
(1S,5R,6R)-1-phenylbicyclo[3.1.0]hexane-6-carboxylic acid
CID 129353718
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
cyclopentyl-(1-phenylcyclopropyl)methanone
CID 63080026
[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
CID 102018460
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-2,2-diphenylcyclopentyl] oxalate?
The IUPAC name of bis[(1R)-2,2-diphenylcyclopentyl] oxalate (CID 102182330) is bis[(1R)-2,2-diphenylcyclopentyl] oxalate.
What is the SMILES notation for bis[(1R)-2,2-diphenylcyclopentyl] oxalate?
The canonical SMILES for bis[(1R)-2,2-diphenylcyclopentyl] oxalate is O=C(O[C@@H]1CCCC1(c1ccccc1)c1ccccc1)C(=O)O[C@@H]1CCCC1(c1ccccc1)c1ccccc1.
What is the InChIKey of bis[(1R)-2,2-diphenylcyclopentyl] oxalate?
The InChIKey is FCGLFVSYZLKXDB-ROJLCIKYSA-N. The full InChI is InChI=1S/C36H34O4/c37-33(39-31-23-13-25-35(31,27-15-5-1-6-16-27)28-17-7-2-8-18-28)34(38)40-32-24-14-26-36(32,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h1-12,15-22,31-32H,13-14,23-26H2/t31-,32-/m1/s1.
What are the key properties of bis[(1R)-2,2-diphenylcyclopentyl] oxalate?
bis[(1R)-2,2-diphenylcyclopentyl] oxalate has a molecular weight of 530.66 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-2,2-diphenylcyclopentyl] oxalate is sourced from PubChem (CID 102182330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).