[1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate

C31H40O6S — CID 59107936

IUPAC[1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate
SMILESC=Cc1ccc(CCC(CC(C)=O)OC(=O)CC(CCSc2ccccc2)OC(=O)CC(CC)OC)cc1
InChIInChI=1S/C31H40O6S/c1-5-24-12-14-25(15-13-24)16-17-27(20-23(3)32)36-31(34)22-28(37-30(33)21-26(6-2)35-4)18-19-38-29-10-8-7-9-11-29/h5,7-15,26-28H,1,6,16-22H2,2-4H3
InChIKeyCFJDPHYSWUSWGB-UHFFFAOYSA-N
MW540.72 g/mol
LogP6.45
Rot. Bonds18

About [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate

[1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate (PubChem CID 59107936) has the molecular formula C31H40O6S and a molecular weight of 540.72 g/mol. Its IUPAC name is [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Name[1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate
PubChem CID59107936
Molecular FormulaC31H40O6S
Molecular Weight540.72 g/mol
Exact Mass540.25
IUPAC Name[1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate
SMILESC=Cc1ccc(CCC(CC(C)=O)OC(=O)CC(CCSc2ccccc2)OC(=O)CC(CC)OC)cc1
InChIInChI=1S/C31H40O6S/c1-5-24-12-14-25(15-13-24)16-17-27(20-23(3)32)36-31(34)22-28(37-30(33)21-26(6-2)35-4)18-19-38-29-10-8-7-9-11-29/h5,7-15,26-28H,1,6,16-22H2,2-4H3
InChIKeyCFJDPHYSWUSWGB-UHFFFAOYSA-N
XLogP6.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate?
The IUPAC name of [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate (CID 59107936) is [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate.
What is the SMILES notation for [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate?
The canonical SMILES for [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate is C=Cc1ccc(CCC(CC(C)=O)OC(=O)CC(CCSc2ccccc2)OC(=O)CC(CC)OC)cc1.
What is the InChIKey of [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate?
The InChIKey is CFJDPHYSWUSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6S/c1-5-24-12-14-25(15-13-24)16-17-27(20-23(3)32)36-31(34)22-28(37-30(33)21-26(6-2)35-4)18-19-38-29-10-8-7-9-11-29/h5,7-15,26-28H,1,6,16-22H2,2-4H3.
What are the key properties of [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate?
[1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate has a molecular weight of 540.72 g/mol, XLogP of 6.45, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethenylphenyl)-5-oxohexan-3-yl] 3-(3-methoxypentanoyloxy)-5-phenylsulfanylpentanoate is sourced from PubChem (CID 59107936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).