dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate

C15H26O6S — CID 70899023

IUPACdimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate
SMILESCCCCOC[C@H]1OC(SCC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H26O6S/c1-5-7-8-20-10-11-15(13(16)18-3,14(17)19-4)9-12(21-11)22-6-2/h11-12H,5-10H2,1-4H3/t11-,12?/m1/s1
InChIKeyWWQOVAQXTVMSHS-JHJMLUEUSA-N
MW334.43 g/mol
LogP2.00
Rot. Bonds9

About dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate

dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate (PubChem CID 70899023) has the molecular formula C15H26O6S and a molecular weight of 334.43 g/mol. Its IUPAC name is dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate
PubChem CID70899023
Molecular FormulaC15H26O6S
Molecular Weight334.43 g/mol
Exact Mass334.15
IUPAC Namedimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate
SMILESCCCCOC[C@H]1OC(SCC)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H26O6S/c1-5-7-8-20-10-11-15(13(16)18-3,14(17)19-4)9-12(21-11)22-6-2/h11-12H,5-10H2,1-4H3/t11-,12?/m1/s1
InChIKeyWWQOVAQXTVMSHS-JHJMLUEUSA-N
XLogP2.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate (CID 70899023) is dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate is CCCCOC[C@H]1OC(SCC)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate?
The InChIKey is WWQOVAQXTVMSHS-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H26O6S/c1-5-7-8-20-10-11-15(13(16)18-3,14(17)19-4)9-12(21-11)22-6-2/h11-12H,5-10H2,1-4H3/t11-,12?/m1/s1.
What are the key properties of dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate?
dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate has a molecular weight of 334.43 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 70899023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).