dimethyl (3R,4R)-3,4-diphenylhexanedioate

C20H22O4 — CID 10969442

IUPACdimethyl (3R,4R)-3,4-diphenylhexanedioate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C20H22O4/c1-23-19(21)13-17(15-9-5-3-6-10-15)18(14-20(22)24-2)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyWPIVKXXHMIRCBT-ROUUACIJSA-N
MW326.39 g/mol
LogP3.68
Rot. Bonds7

About dimethyl (3R,4R)-3,4-diphenylhexanedioate

dimethyl (3R,4R)-3,4-diphenylhexanedioate (PubChem CID 10969442) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is dimethyl (3R,4R)-3,4-diphenylhexanedioate.

Molecular Properties

Compound Namedimethyl (3R,4R)-3,4-diphenylhexanedioate
PubChem CID10969442
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namedimethyl (3R,4R)-3,4-diphenylhexanedioate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C20H22O4/c1-23-19(21)13-17(15-9-5-3-6-10-15)18(14-20(22)24-2)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyWPIVKXXHMIRCBT-ROUUACIJSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
methyl 5-[di(propan-2-yl)amino]-5-oxo-3,4-diphenylpentanoate
CID 12653729
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl 4-(methylamino)-4-oxo-3-phenylbutanoate
CID 10013769

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R)-3,4-diphenylhexanedioate?
The IUPAC name of dimethyl (3R,4R)-3,4-diphenylhexanedioate (CID 10969442) is dimethyl (3R,4R)-3,4-diphenylhexanedioate.
What is the SMILES notation for dimethyl (3R,4R)-3,4-diphenylhexanedioate?
The canonical SMILES for dimethyl (3R,4R)-3,4-diphenylhexanedioate is COC(=O)C[C@@H](c1ccccc1)[C@@H](CC(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (3R,4R)-3,4-diphenylhexanedioate?
The InChIKey is WPIVKXXHMIRCBT-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22O4/c1-23-19(21)13-17(15-9-5-3-6-10-15)18(14-20(22)24-2)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of dimethyl (3R,4R)-3,4-diphenylhexanedioate?
dimethyl (3R,4R)-3,4-diphenylhexanedioate has a molecular weight of 326.39 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R)-3,4-diphenylhexanedioate is sourced from PubChem (CID 10969442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).