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

C52H64O10 — CID 88894152

IUPAC[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate
SMILESCCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OC(CCC)OCC3CCC4OC4C3)c(C)c2)c2ccccc2)cc1C
InChIInChI=1S/C52H64O10/c1-5-13-47(56-32-36-19-24-42(53)25-20-36)59-43-27-22-40(29-34(43)3)51(54)61-49(38-15-9-7-10-16-38)50(39-17-11-8-12-18-39)62-52(55)41-23-28-44(35(4)30-41)60-48(14-6-2)57-33-37-21-26-45-46(31-37)58-45/h7-12,15-18,22-23,27-30,36-37,42,45-50,53H,5-6,13-14,19-21,24-26,31-33H2,1-4H3
InChIKeyNYHOKRDVYCLAOF-UHFFFAOYSA-N
MW849.07 g/mol
LogP10.96
Rot. Bonds21

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

[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate (PubChem CID 88894152) has the molecular formula C52H64O10 and a molecular weight of 849.07 g/mol. Its IUPAC name is [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate.

Molecular Properties

Compound Name[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate
PubChem CID88894152
Molecular FormulaC52H64O10
Molecular Weight849.07 g/mol
Exact Mass848.45
IUPAC Name[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate
SMILESCCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OC(CCC)OCC3CCC4OC4C3)c(C)c2)c2ccccc2)cc1C
InChIInChI=1S/C52H64O10/c1-5-13-47(56-32-36-19-24-42(53)25-20-36)59-43-27-22-40(29-34(43)3)51(54)61-49(38-15-9-7-10-16-38)50(39-17-11-8-12-18-39)62-52(55)41-23-28-44(35(4)30-41)60-48(14-6-2)57-33-37-21-26-45-46(31-37)58-45/h7-12,15-18,22-23,27-30,36-37,42,45-50,53H,5-6,13-14,19-21,24-26,31-33H2,1-4H3
InChIKeyNYHOKRDVYCLAOF-UHFFFAOYSA-N
XLogP10.96
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.07
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate?
The IUPAC name of [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate (CID 88894152) is [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate.
What is the SMILES notation for [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate?
The canonical SMILES for [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate is CCCC(OCC1CCC(O)CC1)Oc1ccc(C(=O)OC(c2ccccc2)C(OC(=O)c2ccc(OC(CCC)OCC3CCC4OC4C3)c(C)c2)c2ccccc2)cc1C.
What is the InChIKey of [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate?
The InChIKey is NYHOKRDVYCLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O10/c1-5-13-47(56-32-36-19-24-42(53)25-20-36)59-43-27-22-40(29-34(43)3)51(54)61-49(38-15-9-7-10-16-38)50(39-17-11-8-12-18-39)62-52(55)41-23-28-44(35(4)30-41)60-48(14-6-2)57-33-37-21-26-45-46(31-37)58-45/h7-12,15-18,22-23,27-30,36-37,42,45-50,53H,5-6,13-14,19-21,24-26,31-33H2,1-4H3.
What are the key properties of [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate?
[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate has a molecular weight of 849.07 g/mol, XLogP of 10.96, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate is sourced from PubChem (CID 88894152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).