5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate

C44H58O6S2 — CID 71740622

IUPAC5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate
SMILESCC(=O)SCCCCCc1cc(CCCCCOC(=O)c2ccccc2)c(CCCCCOC(=O)c2ccccc2)cc1CCCCCSC(C)=O
InChIInChI=1S/C44H58O6S2/c1-35(45)51-31-19-7-15-27-41-33-39(25-13-5-17-29-49-43(47)37-21-9-3-10-22-37)40(34-42(41)28-16-8-20-32-52-36(2)46)26-14-6-18-30-50-44(48)38-23-11-4-12-24-38/h3-4,9-12,21-24,33-34H,5-8,13-20,25-32H2,1-2H3
InChIKeyKTYZHNUULSDIIA-UHFFFAOYSA-N
MW747.08 g/mol
LogP10.81
Rot. Bonds26

About 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate

5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate (PubChem CID 71740622) has the molecular formula C44H58O6S2 and a molecular weight of 747.08 g/mol. Its IUPAC name is 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate.

Molecular Properties

Compound Name5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate
PubChem CID71740622
Molecular FormulaC44H58O6S2
Molecular Weight747.08 g/mol
Exact Mass746.37
IUPAC Name5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate
SMILESCC(=O)SCCCCCc1cc(CCCCCOC(=O)c2ccccc2)c(CCCCCOC(=O)c2ccccc2)cc1CCCCCSC(C)=O
InChIInChI=1S/C44H58O6S2/c1-35(45)51-31-19-7-15-27-41-33-39(25-13-5-17-29-49-43(47)37-21-9-3-10-22-37)40(34-42(41)28-16-8-20-32-52-36(2)46)26-14-6-18-30-50-44(48)38-23-11-4-12-24-38/h3-4,9-12,21-24,33-34H,5-8,13-20,25-32H2,1-2H3
InChIKeyKTYZHNUULSDIIA-UHFFFAOYSA-N
XLogP10.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.08
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
methanol;pentyl benzoate
CID 175222419
12-chlorododecyl benzoate
CID 89400525
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
(111C)butyl benzoate
CID 11994383
11-(methylamino)undecyl benzoate
CID 177292547

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate?
The IUPAC name of 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate (CID 71740622) is 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate.
What is the SMILES notation for 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate?
The canonical SMILES for 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate is CC(=O)SCCCCCc1cc(CCCCCOC(=O)c2ccccc2)c(CCCCCOC(=O)c2ccccc2)cc1CCCCCSC(C)=O.
What is the InChIKey of 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate?
The InChIKey is KTYZHNUULSDIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O6S2/c1-35(45)51-31-19-7-15-27-41-33-39(25-13-5-17-29-49-43(47)37-21-9-3-10-22-37)40(34-42(41)28-16-8-20-32-52-36(2)46)26-14-6-18-30-50-44(48)38-23-11-4-12-24-38/h3-4,9-12,21-24,33-34H,5-8,13-20,25-32H2,1-2H3.
What are the key properties of 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate?
5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate has a molecular weight of 747.08 g/mol, XLogP of 10.81, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(5-acetylsulfanylpentyl)-2-(5-benzoyloxypentyl)phenyl]pentyl benzoate is sourced from PubChem (CID 71740622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).