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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Related Compounds

methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate
CID 71241389
dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate
CID 101361863
dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate
CID 101361855
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid
CID 10953414
dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
CID 135021510
N-[[5-(butoxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62450434
dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328860
methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12901362
[5-(butoxycarbonyloxymethyl)oxolan-2-yl] butyl carbonate
CID 90713829

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).