trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate

C20H20O4 — CID 15685593

IUPACtrans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
SMILESO=C(Oc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)Oc1ccccc1
InChIInChI=1S/C20H20O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18-/m1/s1
InChIKeyUWCBUHNOZSDFEU-QZTJIDSGSA-N
MW324.38 g/mol
LogP4.00
Rot. Bonds4

About trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate

trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate (PubChem CID 15685593) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
PubChem CID15685593
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nametrans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
SMILESO=C(Oc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)Oc1ccccc1
InChIInChI=1S/C20H20O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18-/m1/s1
InChIKeyUWCBUHNOZSDFEU-QZTJIDSGSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
hydron;phenyl cycloheptanecarboxylate
CID 174768034
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037
bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91738558
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3-dicarboxylate
CID 146503972
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
phenyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100947460
diphenyl 2-cyclopentylpropanedioate
CID 102478722

Frequently Asked Questions

What is the IUPAC name of trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate (CID 15685593) is trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate is O=C(Oc1ccccc1)[C@@H]1CCCC[C@H]1C(=O)Oc1ccccc1.
What is the InChIKey of trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
The InChIKey is UWCBUHNOZSDFEU-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H20O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-6,9-12,17-18H,7-8,13-14H2/t17-,18-/m1/s1.
What are the key properties of trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate?
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate has a molecular weight of 324.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 15685593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).