methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate

C24H36O6S2 — CID 23053905

IUPACmethyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate
SMILESCCCc1c(OCCCSCC2COC(CC)(CCC(=O)OC)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H36O6S2/c1-5-8-20-21(10-9-19(17(3)25)23(20)27)29-13-7-14-31-16-18-15-30-24(6-2,32-18)12-11-22(26)28-4/h9-10,18,27H,5-8,11-16H2,1-4H3
InChIKeyCPTPKTCYLXOJHC-UHFFFAOYSA-N
MW484.68 g/mol
LogP5.24
Rot. Bonds14

About methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate

methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate (PubChem CID 23053905) has the molecular formula C24H36O6S2 and a molecular weight of 484.68 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate
PubChem CID23053905
Molecular FormulaC24H36O6S2
Molecular Weight484.68 g/mol
Exact Mass484.20
IUPAC Namemethyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate
SMILESCCCc1c(OCCCSCC2COC(CC)(CCC(=O)OC)S2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H36O6S2/c1-5-8-20-21(10-9-19(17(3)25)23(20)27)29-13-7-14-31-16-18-15-30-24(6-2,32-18)12-11-22(26)28-4/h9-10,18,27H,5-8,11-16H2,1-4H3
InChIKeyCPTPKTCYLXOJHC-UHFFFAOYSA-N
XLogP5.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate with MolForge

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Related Compounds

methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate
CID 21274039
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
CID 14405896
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinylmethyl]-2-methyl-1,3-oxathiolan-2-yl]propanoic acid
CID 14405938
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-(2-carboxyethyl)-1,3-dithiolan-2-yl]propanoic acid
CID 14405926
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
3-[4-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylmethyl]-2-methyl-1,3-dithiolan-2-yl]propanoic acid
CID 14405924
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
CID 14723563
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate
CID 54458671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate (CID 23053905) is methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate is CCCc1c(OCCCSCC2COC(CC)(CCC(=O)OC)S2)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate?
The InChIKey is CPTPKTCYLXOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6S2/c1-5-8-20-21(10-9-19(17(3)25)23(20)27)29-13-7-14-31-16-18-15-30-24(6-2,32-18)12-11-22(26)28-4/h9-10,18,27H,5-8,11-16H2,1-4H3.
What are the key properties of methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate?
methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate has a molecular weight of 484.68 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanylmethyl]-2-ethyl-1,3-oxathiolan-2-yl]propanoate is sourced from PubChem (CID 23053905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).