[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

C52H62O10 — CID 58453487

IUPAC[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
SMILESCc1cc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OCCCCOCC3CCC4OC4C3)c(C)c2)c2ccccc2)ccc1OCCCCOCC1CCC2OC2C1
InChIInChI=1S/C52H62O10/c1-35-29-41(19-23-43(35)57-27-11-9-25-55-33-37-17-21-45-47(31-37)59-45)51(53)61-49(39-13-5-3-6-14-39)50(40-15-7-4-8-16-40)62-52(54)42-20-24-44(36(2)30-42)58-28-12-10-26-56-34-38-18-22-46-48(32-38)60-46/h3-8,13-16,19-20,23-24,29-30,37-38,45-50H,9-12,17-18,21-22,25-28,31-34H2,1-2H3
InChIKeyQVUGLGSJZLHQCH-UHFFFAOYSA-N
MW847.06 g/mol
LogP10.29
Rot. Bonds23

About [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (PubChem CID 58453487) has the molecular formula C52H62O10 and a molecular weight of 847.06 g/mol. Its IUPAC name is [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
PubChem CID58453487
Molecular FormulaC52H62O10
Molecular Weight847.06 g/mol
Exact Mass846.43
IUPAC Name[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
SMILESCc1cc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OCCCCOCC3CCC4OC4C3)c(C)c2)c2ccccc2)ccc1OCCCCOCC1CCC2OC2C1
InChIInChI=1S/C52H62O10/c1-35-29-41(19-23-43(35)57-27-11-9-25-55-33-37-17-21-45-47(31-37)59-45)51(53)61-49(39-13-5-3-6-14-39)50(40-15-7-4-8-16-40)62-52(54)42-20-24-44(36(2)30-42)58-28-12-10-26-56-34-38-18-22-46-48(32-38)60-46/h3-8,13-16,19-20,23-24,29-30,37-38,45-50H,9-12,17-18,21-22,25-28,31-34H2,1-2H3
InChIKeyQVUGLGSJZLHQCH-UHFFFAOYSA-N
XLogP10.29
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.06
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The IUPAC name of [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (CID 58453487) is [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is Cc1cc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OCCCCOCC3CCC4OC4C3)c(C)c2)c2ccccc2)ccc1OCCCCOCC1CCC2OC2C1.
What is the InChIKey of [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The InChIKey is QVUGLGSJZLHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62O10/c1-35-29-41(19-23-43(35)57-27-11-9-25-55-33-37-17-21-45-47(31-37)59-45)51(53)61-49(39-13-5-3-6-14-39)50(40-15-7-4-8-16-40)62-52(54)42-20-24-44(36(2)30-42)58-28-12-10-26-56-34-38-18-22-46-48(32-38)60-46/h3-8,13-16,19-20,23-24,29-30,37-38,45-50H,9-12,17-18,21-22,25-28,31-34H2,1-2H3.
What are the key properties of [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate has a molecular weight of 847.06 g/mol, XLogP of 10.29, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 58453487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).