ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate

C26H40O6S2 — CID 14405896

IUPACethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
SMILESCCCc1ccccc1OCCCSCC1COC(CCC(=O)OCC)(CCC(=O)OCC)S1
InChIInChI=1S/C26H40O6S2/c1-4-10-21-11-7-8-12-23(21)31-17-9-18-33-20-22-19-32-26(34-22,15-13-24(27)29-5-2)16-14-25(28)30-6-3/h7-8,11-12,22H,4-6,9-10,13-20H2,1-3H3
InChIKeyNTNIJZTYEAYRMP-UHFFFAOYSA-N
MW512.73 g/mol
LogP5.66
Rot. Bonds17

About ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate

ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate (PubChem CID 14405896) has the molecular formula C26H40O6S2 and a molecular weight of 512.73 g/mol. Its IUPAC name is ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
PubChem CID14405896
Molecular FormulaC26H40O6S2
Molecular Weight512.73 g/mol
Exact Mass512.23
IUPAC Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
SMILESCCCc1ccccc1OCCCSCC1COC(CCC(=O)OCC)(CCC(=O)OCC)S1
InChIInChI=1S/C26H40O6S2/c1-4-10-21-11-7-8-12-23(21)31-17-9-18-33-20-22-19-32-26(34-22,15-13-24(27)29-5-2)16-14-25(28)30-6-3/h7-8,11-12,22H,4-6,9-10,13-20H2,1-3H3
InChIKeyNTNIJZTYEAYRMP-UHFFFAOYSA-N
XLogP5.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.66
H-Bond Donors ≤ 50
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 ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate (CID 14405896) is ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate is CCCc1ccccc1OCCCSCC1COC(CCC(=O)OCC)(CCC(=O)OCC)S1.
What is the InChIKey of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
The InChIKey is NTNIJZTYEAYRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6S2/c1-4-10-21-11-7-8-12-23(21)31-17-9-18-33-20-22-19-32-26(34-22,15-13-24(27)29-5-2)16-14-25(28)30-6-3/h7-8,11-12,22H,4-6,9-10,13-20H2,1-3H3.
What are the key properties of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate has a molecular weight of 512.73 g/mol, XLogP of 5.66, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(2-propylphenoxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate is sourced from PubChem (CID 14405896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).