ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate

C27H40O6S2 — CID 14405907

IUPACethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)OCC(CSCCCOc2cccc3c2CCCC3)S1
InChIInChI=1S/C27H40O6S2/c1-3-30-25(28)13-15-27(16-14-26(29)31-4-2)33-19-22(35-27)20-34-18-8-17-32-24-12-7-10-21-9-5-6-11-23(21)24/h7,10,12,22H,3-6,8-9,11,13-20H2,1-2H3
InChIKeyJQXRCPAXFKKKLE-UHFFFAOYSA-N
MW524.75 g/mol
LogP5.58
Rot. Bonds15

About ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate

ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate (PubChem CID 14405907) has the molecular formula C27H40O6S2 and a molecular weight of 524.75 g/mol. Its IUPAC name is ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
PubChem CID14405907
Molecular FormulaC27H40O6S2
Molecular Weight524.75 g/mol
Exact Mass524.23
IUPAC Nameethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate
SMILESCCOC(=O)CCC1(CCC(=O)OCC)OCC(CSCCCOc2cccc3c2CCCC3)S1
InChIInChI=1S/C27H40O6S2/c1-3-30-25(28)13-15-27(16-14-26(29)31-4-2)33-19-22(35-27)20-34-18-8-17-32-24-12-7-10-21-9-5-6-11-23(21)24/h7,10,12,22H,3-6,8-9,11,13-20H2,1-2H3
InChIKeyJQXRCPAXFKKKLE-UHFFFAOYSA-N
XLogP5.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 55.58
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-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate (CID 14405907) is ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate is CCOC(=O)CCC1(CCC(=O)OCC)OCC(CSCCCOc2cccc3c2CCCC3)S1.
What is the InChIKey of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
The InChIKey is JQXRCPAXFKKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6S2/c1-3-30-25(28)13-15-27(16-14-26(29)31-4-2)33-19-22(35-27)20-34-18-8-17-32-24-12-7-10-21-9-5-6-11-23(21)24/h7,10,12,22H,3-6,8-9,11,13-20H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate?
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate has a molecular weight of 524.75 g/mol, XLogP of 5.58, 15 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-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propylsulfanylmethyl]-1,3-oxathiolan-2-yl]propanoate is sourced from PubChem (CID 14405907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).