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'}

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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).