trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid

C19H18O6 — CID 95224847

IUPACtrans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1[C@H](c2ccc(O)cc2)C(C(=O)O)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C19H18O6/c1-25-19(24)17-14(10-2-6-12(20)7-3-10)16(18(22)23)15(17)11-4-8-13(21)9-5-11/h2-9,14-17,20-21H,1H3,(H,22,23)/t14-,15-,16?,17?/m1/s1
InChIKeyWDMUSPSWMAOXCK-NUWOQIAWSA-N
MW342.35 g/mol
LogP2.47
Rot. Bonds4

About trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid

trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 95224847) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
PubChem CID95224847
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Nametrans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1[C@H](c2ccc(O)cc2)C(C(=O)O)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C19H18O6/c1-25-19(24)17-14(10-2-6-12(20)7-3-10)16(18(22)23)15(17)11-4-8-13(21)9-5-11/h2-9,14-17,20-21H,1H3,(H,22,23)/t14-,15-,16?,17?/m1/s1
InChIKeyWDMUSPSWMAOXCK-NUWOQIAWSA-N
XLogP2.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
CID 101222066
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
bis(2-methylsulfanylethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
CID 71580350
2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 90198457
bis(2,2,2-trifluoroethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboperoxoate
CID 71680527
trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1150733
dimethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate;ethane;bis(methyl 3-phenylprop-2-enoate)
CID 162035860

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid (CID 95224847) is trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid is COC(=O)C1[C@H](c2ccc(O)cc2)C(C(=O)O)[C@H]1c1ccc(O)cc1.
What is the InChIKey of trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is WDMUSPSWMAOXCK-NUWOQIAWSA-N. The full InChI is InChI=1S/C19H18O6/c1-25-19(24)17-14(10-2-6-12(20)7-3-10)16(18(22)23)15(17)11-4-8-13(21)9-5-11/h2-9,14-17,20-21H,1H3,(H,22,23)/t14-,15-,16?,17?/m1/s1.
What are the key properties of trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid?
trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-2,4-bis(4-hydroxyphenyl)-3-methoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 95224847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).