methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate

C13H20O6S2 — CID 102245028

IUPACmethyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate
SMILESCOC(=O)CC1(C[C@H](OC(C)=O)C(=O)OC)SCCCS1
InChIInChI=1S/C13H20O6S2/c1-9(14)19-10(12(16)18-3)7-13(8-11(15)17-2)20-5-4-6-21-13/h10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNPCUEZHEGXGCFE-JTQLQIEISA-N
MW336.43 g/mol
LogP1.61
Rot. Bonds6

About methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate

methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate (PubChem CID 102245028) has the molecular formula C13H20O6S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate
PubChem CID102245028
Molecular FormulaC13H20O6S2
Molecular Weight336.43 g/mol
Exact Mass336.07
IUPAC Namemethyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate
SMILESCOC(=O)CC1(C[C@H](OC(C)=O)C(=O)OC)SCCCS1
InChIInChI=1S/C13H20O6S2/c1-9(14)19-10(12(16)18-3)7-13(8-11(15)17-2)20-5-4-6-21-13/h10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNPCUEZHEGXGCFE-JTQLQIEISA-N
XLogP1.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate with MolForge

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Related Compounds

beta-D-Glucopyranosiduronic acid, methyl 1-thio-, methyl ester, triacetate
CID 90470857
tert-butyl (5S)-5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135070552
Tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135076391
Methyl 3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 5044561
Methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate
CID 10084183
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 15507915
Ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate
CID 79969636
Methyl 2,3,4-tri-O-acetyl-b-D-thiogalacturonide methyl ester
CID 91873014
methyl (2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 92223734
methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 92223735
methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 92223736
methyl (2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 92223737

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate (CID 102245028) is methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate is COC(=O)CC1(C[C@H](OC(C)=O)C(=O)OC)SCCCS1.
What is the InChIKey of methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate?
The InChIKey is NPCUEZHEGXGCFE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O6S2/c1-9(14)19-10(12(16)18-3)7-13(8-11(15)17-2)20-5-4-6-21-13/h10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate?
methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate has a molecular weight of 336.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetyloxy-3-[2-(2-methoxy-2-oxoethyl)-1,3-dithian-2-yl]propanoate is sourced from PubChem (CID 102245028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).