benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate

C40H37F3O10 — CID 58309195

IUPACbenzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C(=O)OCc2ccccc2)c1)c1ccc(C(O)CCCOCC2CCC3OC3C2)cc1
InChIInChI=1S/C40H37F3O10/c41-40(42,43)53-30-15-13-29(14-16-30)38(46)52-34-19-17-31(22-32(34)39(47)49-24-25-5-2-1-3-6-25)50-37(45)28-11-9-27(10-12-28)33(44)7-4-20-48-23-26-8-18-35-36(21-26)51-35/h1-3,5-6,9-17,19,22,26,33,35-36,44H,4,7-8,18,20-21,23-24H2
InChIKeyRGZDICNBYRVTTP-UHFFFAOYSA-N
MW734.72 g/mol
LogP7.78
Rot. Bonds15

About benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate

benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate (PubChem CID 58309195) has the molecular formula C40H37F3O10 and a molecular weight of 734.72 g/mol. Its IUPAC name is benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate
PubChem CID58309195
Molecular FormulaC40H37F3O10
Molecular Weight734.72 g/mol
Exact Mass734.23
IUPAC Namebenzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C(=O)OCc2ccccc2)c1)c1ccc(C(O)CCCOCC2CCC3OC3C2)cc1
InChIInChI=1S/C40H37F3O10/c41-40(42,43)53-30-15-13-29(14-16-30)38(46)52-34-19-17-31(22-32(34)39(47)49-24-25-5-2-1-3-6-25)50-37(45)28-11-9-27(10-12-28)33(44)7-4-20-48-23-26-8-18-35-36(21-26)51-35/h1-3,5-6,9-17,19,22,26,33,35-36,44H,4,7-8,18,20-21,23-24H2
InChIKeyRGZDICNBYRVTTP-UHFFFAOYSA-N
XLogP7.78
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.72
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The IUPAC name of benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate (CID 58309195) is benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The canonical SMILES for benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate is O=C(Oc1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C(=O)OCc2ccccc2)c1)c1ccc(C(O)CCCOCC2CCC3OC3C2)cc1.
What is the InChIKey of benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The InChIKey is RGZDICNBYRVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3O10/c41-40(42,43)53-30-15-13-29(14-16-30)38(46)52-34-19-17-31(22-32(34)39(47)49-24-25-5-2-1-3-6-25)50-37(45)28-11-9-27(10-12-28)33(44)7-4-20-48-23-26-8-18-35-36(21-26)51-35/h1-3,5-6,9-17,19,22,26,33,35-36,44H,4,7-8,18,20-21,23-24H2.
What are the key properties of benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate has a molecular weight of 734.72 g/mol, XLogP of 7.78, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-[1-hydroxy-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butyl]benzoyl]oxy-2-[4-(trifluoromethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 58309195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).