ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate

C12H18O8S — CID 14992195

IUPACethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate
SMILESCCOC(=O)[C@@H]1S[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O8S/c1-4-18-11(17)10-9(19-5(2)13)7(15)8(16)12(21-10)20-6(3)14/h7-10,12,15-16H,4H2,1-3H3/t7-,8+,9+,10+,12+/m0/s1
InChIKeyBWLIFDMZOSYZNN-PORUNHMFSA-N
MW322.34 g/mol
LogP-0.79
Rot. Bonds4

About ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate

ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate (PubChem CID 14992195) has the molecular formula C12H18O8S and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate
PubChem CID14992195
Molecular FormulaC12H18O8S
Molecular Weight322.34 g/mol
Exact Mass322.07
IUPAC Nameethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate
SMILESCCOC(=O)[C@@H]1S[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O8S/c1-4-18-11(17)10-9(19-5(2)13)7(15)8(16)12(21-10)20-6(3)14/h7-10,12,15-16H,4H2,1-3H3/t7-,8+,9+,10+,12+/m0/s1
InChIKeyBWLIFDMZOSYZNN-PORUNHMFSA-N
XLogP-0.79
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate with MolForge

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Related Compounds

sodium 6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanoate
CID 90672914
methyl (2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-2-carboxylate
CID 172439608
beta-D-Glucopyranosiduronic acid, methyl 1-thio-, methyl ester, triacetate
CID 90470857
2,3,4,6-tetra-O-acetyl-5-thio-glucopyranose
CID 11646270
1-deoxy-5-thio-D-mannopyrano-3,6-lactone
CID 49782879
1-deoxy-5-thio-D-talopyrano-3,6-lactone
CID 49782881
1-deoxy-5-thio-D-glucopyrano-3,6-lactone
CID 49783153
methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate
CID 71505612
[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate
CID 134840738
[(3R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-hydroxyoxan-2-yl]methyl acetate
CID 162412190
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 196179
Methyl 3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 5044561

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate (CID 14992195) is ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate is CCOC(=O)[C@@H]1S[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate?
The InChIKey is BWLIFDMZOSYZNN-PORUNHMFSA-N. The full InChI is InChI=1S/C12H18O8S/c1-4-18-11(17)10-9(19-5(2)13)7(15)8(16)12(21-10)20-6(3)14/h7-10,12,15-16H,4H2,1-3H3/t7-,8+,9+,10+,12+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate?
ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate has a molecular weight of 322.34 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate is sourced from PubChem (CID 14992195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).