methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate

C25H38O6S2 — CID 21274039

IUPACmethyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate
SMILESCCCc1c(OCCCSCC2COC(C)(CCCC(=O)OC)S2)ccc(C(C)=O)c1OC
InChIInChI=1S/C25H38O6S2/c1-6-9-21-22(12-11-20(18(2)26)24(21)29-5)30-14-8-15-32-17-19-16-31-25(3,33-19)13-7-10-23(27)28-4/h11-12,19H,6-10,13-17H2,1-5H3
InChIKeyAPNONGTYIHAUMN-UHFFFAOYSA-N
MW498.71 g/mol
LogP5.54
Rot. Bonds15

About methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate

methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate (PubChem CID 21274039) has the molecular formula C25H38O6S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate
PubChem CID21274039
Molecular FormulaC25H38O6S2
Molecular Weight498.71 g/mol
Exact Mass498.21
IUPAC Namemethyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate
SMILESCCCc1c(OCCCSCC2COC(C)(CCCC(=O)OC)S2)ccc(C(C)=O)c1OC
InChIInChI=1S/C25H38O6S2/c1-6-9-21-22(12-11-20(18(2)26)24(21)29-5)30-14-8-15-32-17-19-16-31-25(3,33-19)13-7-10-23(27)28-4/h11-12,19H,6-10,13-17H2,1-5H3
InChIKeyAPNONGTYIHAUMN-UHFFFAOYSA-N
XLogP5.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate?
The IUPAC name of methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate (CID 21274039) is methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate is CCCc1c(OCCCSCC2COC(C)(CCCC(=O)OC)S2)ccc(C(C)=O)c1OC.
What is the InChIKey of methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate?
The InChIKey is APNONGTYIHAUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6S2/c1-6-9-21-22(12-11-20(18(2)26)24(21)29-5)30-14-8-15-32-17-19-16-31-25(3,33-19)13-7-10-23(27)28-4/h11-12,19H,6-10,13-17H2,1-5H3.
What are the key properties of methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate?
methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate has a molecular weight of 498.71 g/mol, XLogP of 5.54, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propylsulfanylmethyl]-2-methyl-1,3-oxathiolan-2-yl]butanoate is sourced from PubChem (CID 21274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).