[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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Related Compounds

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Tetramic acid, 76
CID 91899484
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 4'-methyl-3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 3897564
Ethyl 4'-ethyl-3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 4272595
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500

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).