1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate

C37H36O10 — CID 177420239

IUPAC1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
SMILESCOc1ccc(COC(=O)C[C@@H](C(=O)OCc2ccc(OC)cc2)C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H36O10/c1-42-30-17-13-28(14-18-30)22-44-33(38)21-32(35(39)45-25-29-15-19-31(43-2)20-16-29)34(36(40)46-23-26-9-5-3-6-10-26)37(41)47-24-27-11-7-4-8-12-27/h3-20,32,34H,21-25H2,1-2H3/t32-/m1/s1
InChIKeyYTYLAJRWFNLILW-JGCGQSQUSA-N
MW640.69 g/mol
LogP5.60
Rot. Bonds16

About 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate

1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate (PubChem CID 177420239) has the molecular formula C37H36O10 and a molecular weight of 640.69 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate.

Molecular Properties

Compound Name1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
PubChem CID177420239
Molecular FormulaC37H36O10
Molecular Weight640.69 g/mol
Exact Mass640.23
IUPAC Name1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
SMILESCOc1ccc(COC(=O)C[C@@H](C(=O)OCc2ccc(OC)cc2)C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H36O10/c1-42-30-17-13-28(14-18-30)22-44-33(38)21-32(35(39)45-25-29-15-19-31(43-2)20-16-29)34(36(40)46-23-26-9-5-3-6-10-26)37(41)47-24-27-11-7-4-8-12-27/h3-20,32,34H,21-25H2,1-2H3/t32-/m1/s1
InChIKeyYTYLAJRWFNLILW-JGCGQSQUSA-N
XLogP5.60
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate
CID 177454870
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl 3-hydroxybutanoate
CID 562226
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate?
The IUPAC name of 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate (CID 177420239) is 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate.
What is the SMILES notation for 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate?
The canonical SMILES for 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate is COc1ccc(COC(=O)C[C@@H](C(=O)OCc2ccc(OC)cc2)C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate?
The InChIKey is YTYLAJRWFNLILW-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H36O10/c1-42-30-17-13-28(14-18-30)22-44-33(38)21-32(35(39)45-25-29-15-19-31(43-2)20-16-29)34(36(40)46-23-26-9-5-3-6-10-26)37(41)47-24-27-11-7-4-8-12-27/h3-20,32,34H,21-25H2,1-2H3/t32-/m1/s1.
What are the key properties of 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate?
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate has a molecular weight of 640.69 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate is sourced from PubChem (CID 177420239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).