1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate

C45H68O7S — CID 6381170

IUPAC1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1CCC(C2CCC(C(O)CC#C/C=C/CCCCCCCC3(Sc4ccccc4)CC(C)OC3=O)O2)O1
InChIInChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+
InChIKeyNUXTYTNPFRWHKL-ACCUITESSA-N
MW753.10 g/mol
LogP10.45
Rot. Bonds24

About 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate

1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate (PubChem CID 6381170) has the molecular formula C45H68O7S and a molecular weight of 753.10 g/mol. Its IUPAC name is 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate.

Molecular Properties

Compound Name1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
PubChem CID6381170
Molecular FormulaC45H68O7S
Molecular Weight753.10 g/mol
Exact Mass752.47
IUPAC Name1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate
SMILESCCCCCCCCCCC(OC(C)=O)C1CCC(C2CCC(C(O)CC#C/C=C/CCCCCCCC3(Sc4ccccc4)CC(C)OC3=O)O2)O1
InChIInChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+
InChIKeyNUXTYTNPFRWHKL-ACCUITESSA-N
XLogP10.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.10
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate?
The IUPAC name of 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate (CID 6381170) is 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate.
What is the SMILES notation for 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate?
The canonical SMILES for 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate is CCCCCCCCCCC(OC(C)=O)C1CCC(C2CCC(C(O)CC#C/C=C/CCCCCCCC3(Sc4ccccc4)CC(C)OC3=O)O2)O1.
What is the InChIKey of 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate?
The InChIKey is NUXTYTNPFRWHKL-ACCUITESSA-N. The full InChI is InChI=1S/C45H68O7S/c1-4-5-6-7-8-14-17-23-28-40(50-36(3)46)41-31-32-43(52-41)42-30-29-39(51-42)38(47)27-22-16-13-11-9-10-12-15-18-24-33-45(34-35(2)49-44(45)48)53-37-25-20-19-21-26-37/h11,13,19-21,25-26,35,38-43,47H,4-10,12,14-15,17-18,23-24,27-34H2,1-3H3/b13-11+.
What are the key properties of 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate?
1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate has a molecular weight of 753.10 g/mol, XLogP of 10.45, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(E)-1-hydroxy-13-(5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl)tridec-5-en-3-ynyl]oxolan-2-yl]oxolan-2-yl]undecyl acetate is sourced from PubChem (CID 6381170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).