dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate

C22H20O4 — CID 10665399

IUPACdimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)=CC=C(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H20O4/c1-25-21(23)19-17(15-9-5-3-6-10-15)13-14-18(20(19)22(24)26-2)16-11-7-4-8-12-16/h3-14,19-20H,1-2H3/t19-,20+
InChIKeyIZJKURQANMAIBN-BGYRXZFFSA-N
MW348.40 g/mol
LogP3.75
Rot. Bonds4

About dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate

dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 10665399) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID10665399
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namedimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)=CC=C(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C22H20O4/c1-25-21(23)19-17(15-9-5-3-6-10-15)13-14-18(20(19)22(24)26-2)16-11-7-4-8-12-16/h3-14,19-20H,1-2H3/t19-,20+
InChIKeyIZJKURQANMAIBN-BGYRXZFFSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 102308433
trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
1,1'-biphenyl;methoxy-methyl-oxophosphanium
CID 91013313
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724
methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 823007

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate (CID 10665399) is dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate is COC(=O)[C@@H]1C(c2ccccc2)=CC=C(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is IZJKURQANMAIBN-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H20O4/c1-25-21(23)19-17(15-9-5-3-6-10-15)13-14-18(20(19)22(24)26-2)16-11-7-4-8-12-16/h3-14,19-20H,1-2H3/t19-,20+.
What are the key properties of dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate?
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 10665399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).