[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

C62H74O21 — CID 87413565

IUPAC[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
SMILESCC(COC(=O)C1(C)COC(c2ccccc2)OC1)(COC(=O)C1(C)COC(c2ccccc2)OC1)C(=O)OCCOCCOC(=O)C(C)(COC(=O)C1(C)COC(c2ccccc2)OC1)COC(=O)C1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C62H74O21/c1-57(31-72-47(73-32-57)43-19-11-7-12-20-43)53(65)80-39-61(5,40-81-54(66)58(2)33-74-48(75-34-58)44-21-13-8-14-22-44)51(63)70-29-27-69-28-30-71-52(64)62(6,41-82-55(67)59(3)35-76-49(77-36-59)45-23-15-9-16-24-45)42-83-56(68)60(4)37-78-50(79-38-60)46-25-17-10-18-26-46/h7-26,47-50H,27-42H2,1-6H3
InChIKeyOXIDCTIEEOOWCC-UHFFFAOYSA-N
MW1155.25 g/mol
LogP7.28
Rot. Bonds24

About [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

[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 (PubChem CID 87413565) has the molecular formula C62H74O21 and a molecular weight of 1155.25 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87413565
Molecular FormulaC62H74O21
Molecular Weight1155.25 g/mol
Exact Mass1154.47
IUPAC Name[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
SMILESCC(COC(=O)C1(C)COC(c2ccccc2)OC1)(COC(=O)C1(C)COC(c2ccccc2)OC1)C(=O)OCCOCCOC(=O)C(C)(COC(=O)C1(C)COC(c2ccccc2)OC1)COC(=O)C1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C62H74O21/c1-57(31-72-47(73-32-57)43-19-11-7-12-20-43)53(65)80-39-61(5,40-81-54(66)58(2)33-74-48(75-34-58)44-21-13-8-14-22-44)51(63)70-29-27-69-28-30-71-52(64)62(6,41-82-55(67)59(3)35-76-49(77-36-59)45-23-15-9-16-24-45)42-83-56(68)60(4)37-78-50(79-38-60)46-25-17-10-18-26-46/h7-26,47-50H,27-42H2,1-6H3
InChIKeyOXIDCTIEEOOWCC-UHFFFAOYSA-N
XLogP7.28
TPSA240.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.25
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(COC(=O)C1(C)COC(c2ccccc2)OC1)(COC(=O)C1(C)COC(c2ccccc2)OC1)C(=O)OCCOCCOC(=O)C(C)(COC(=O)C1(C)COC(c2ccccc2)OC1)COC(=O)C1(C)COC(c2ccccc2)OC1.
What is the InChIKey of [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?
The InChIKey is OXIDCTIEEOOWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74O21/c1-57(31-72-47(73-32-57)43-19-11-7-12-20-43)53(65)80-39-61(5,40-81-54(66)58(2)33-74-48(75-34-58)44-21-13-8-14-22-44)51(63)70-29-27-69-28-30-71-52(64)62(6,41-82-55(67)59(3)35-76-49(77-36-59)45-23-15-9-16-24-45)42-83-56(68)60(4)37-78-50(79-38-60)46-25-17-10-18-26-46/h7-26,47-50H,27-42H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 1155.25 g/mol, XLogP of 7.28, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87413565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).