[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate

C81H76O24 — CID 163590693

IUPAC[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)Oc2ccc(C(=O)OCC(COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)(COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)cc2)COC(c2ccccc2)OC1
InChIInChI=1S/C81H76O24/c1-77(41-94-69(95-42-77)57-17-9-5-10-18-57)73(86)102-61-33-25-53(26-34-61)65(82)90-49-81(50-91-66(83)54-27-35-62(36-28-54)103-74(87)78(2)43-96-70(97-44-78)58-19-11-6-12-20-58,51-92-67(84)55-29-37-63(38-30-55)104-75(88)79(3)45-98-71(99-46-79)59-21-13-7-14-22-59)52-93-68(85)56-31-39-64(40-32-56)105-76(89)80(4)47-100-72(101-48-80)60-23-15-8-16-24-60/h5-40,69-72H,41-52H2,1-4H3
InChIKeyGPHFSNQGAXEVHG-UHFFFAOYSA-N
MW1433.47 g/mol
LogP12.03
Rot. Bonds24

About [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate

[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate (PubChem CID 163590693) has the molecular formula C81H76O24 and a molecular weight of 1433.47 g/mol. Its IUPAC name is [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
PubChem CID163590693
Molecular FormulaC81H76O24
Molecular Weight1433.47 g/mol
Exact Mass1432.47
IUPAC Name[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)Oc2ccc(C(=O)OCC(COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)(COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)cc2)COC(c2ccccc2)OC1
InChIInChI=1S/C81H76O24/c1-77(41-94-69(95-42-77)57-17-9-5-10-18-57)73(86)102-61-33-25-53(26-34-61)65(82)90-49-81(50-91-66(83)54-27-35-62(36-28-54)103-74(87)78(2)43-96-70(97-44-78)58-19-11-6-12-20-58,51-92-67(84)55-29-37-63(38-30-55)104-75(88)79(3)45-98-71(99-46-79)59-21-13-7-14-22-59)52-93-68(85)56-31-39-64(40-32-56)105-76(89)80(4)47-100-72(101-48-80)60-23-15-8-16-24-60/h5-40,69-72H,41-52H2,1-4H3
InChIKeyGPHFSNQGAXEVHG-UHFFFAOYSA-N
XLogP12.03
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.47
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
[2-methyl-3-[2-[2-[2-methyl-3-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy-2-[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxyethoxy]ethoxy]-2-[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxymethyl]-3-oxopropyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 87413565
dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate
CID 123154581
N-(4-methoxyphenyl)-5-methyl-2-phenyl-1,3-dioxane-5-carboxamide
CID 100778993
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905
[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 174338173
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
5-methyl-2-phenyl-N-(4-prop-2-enoxynaphthalen-1-yl)-1,3-dioxane-5-carboxamide
CID 100779046
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The IUPAC name of [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate (CID 163590693) is [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate is CC1(C(=O)Oc2ccc(C(=O)OCC(COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)(COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)COC(=O)c3ccc(OC(=O)C4(C)COC(c5ccccc5)OC4)cc3)cc2)COC(c2ccccc2)OC1.
What is the InChIKey of [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
The InChIKey is GPHFSNQGAXEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H76O24/c1-77(41-94-69(95-42-77)57-17-9-5-10-18-57)73(86)102-61-33-25-53(26-34-61)65(82)90-49-81(50-91-66(83)54-27-35-62(36-28-54)103-74(87)78(2)43-96-70(97-44-78)58-19-11-6-12-20-58,51-92-67(84)55-29-37-63(38-30-55)104-75(88)79(3)45-98-71(99-46-79)59-21-13-7-14-22-59)52-93-68(85)56-31-39-64(40-32-56)105-76(89)80(4)47-100-72(101-48-80)60-23-15-8-16-24-60/h5-40,69-72H,41-52H2,1-4H3.
What are the key properties of [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate?
[4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate has a molecular weight of 1433.47 g/mol, XLogP of 12.03, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxy-2,2-bis[[4-(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxybenzoyl]oxymethyl]propoxy]carbonylphenyl] 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 163590693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).