dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate

C42H42O12 — CID 123154581

IUPACdibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate
SMILESCC1(C(=O)OC(C(=O)OCc2ccccc2)C(OC(=O)C2(C)COC(c3ccccc3)OC2)C(=O)OCc2ccccc2)COC(c2ccccc2)OC1
InChIInChI=1S/C42H42O12/c1-41(25-49-37(50-26-41)31-19-11-5-12-20-31)39(45)53-33(35(43)47-23-29-15-7-3-8-16-29)34(36(44)48-24-30-17-9-4-10-18-30)54-40(46)42(2)27-51-38(52-28-42)32-21-13-6-14-22-32/h3-22,33-34,37-38H,23-28H2,1-2H3
InChIKeyOBJOJHHBKXESFV-UHFFFAOYSA-N
MW738.79 g/mol
LogP5.80
Rot. Bonds13

About dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate

dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate (PubChem CID 123154581) has the molecular formula C42H42O12 and a molecular weight of 738.79 g/mol. Its IUPAC name is dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate.

Molecular Properties

Compound Namedibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate
PubChem CID123154581
Molecular FormulaC42H42O12
Molecular Weight738.79 g/mol
Exact Mass738.27
IUPAC Namedibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate
SMILESCC1(C(=O)OC(C(=O)OCc2ccccc2)C(OC(=O)C2(C)COC(c3ccccc3)OC2)C(=O)OCc2ccccc2)COC(c2ccccc2)OC1
InChIInChI=1S/C42H42O12/c1-41(25-49-37(50-26-41)31-19-11-5-12-20-31)39(45)53-33(35(43)47-23-29-15-7-3-8-16-29)34(36(44)48-24-30-17-9-4-10-18-30)54-40(46)42(2)27-51-38(52-28-42)32-21-13-6-14-22-32/h3-22,33-34,37-38H,23-28H2,1-2H3
InChIKeyOBJOJHHBKXESFV-UHFFFAOYSA-N
XLogP5.80
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate?
The IUPAC name of dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate (CID 123154581) is dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate.
What is the SMILES notation for dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate?
The canonical SMILES for dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate is CC1(C(=O)OC(C(=O)OCc2ccccc2)C(OC(=O)C2(C)COC(c3ccccc3)OC2)C(=O)OCc2ccccc2)COC(c2ccccc2)OC1.
What is the InChIKey of dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate?
The InChIKey is OBJOJHHBKXESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O12/c1-41(25-49-37(50-26-41)31-19-11-5-12-20-31)39(45)53-33(35(43)47-23-29-15-7-3-8-16-29)34(36(44)48-24-30-17-9-4-10-18-30)54-40(46)42(2)27-51-38(52-28-42)32-21-13-6-14-22-32/h3-22,33-34,37-38H,23-28H2,1-2H3.
What are the key properties of dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate?
dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate has a molecular weight of 738.79 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate is sourced from PubChem (CID 123154581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).