methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate

C7H12O5S — CID 71505612

IUPACmethyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate
SMILESCOC(=O)[C@H]1SC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5S/c1-12-7(11)6-5(10)4(9)3(8)2-13-6/h3-6,8-10H,2H2,1H3/t3-,4+,5-,6-/m0/s1
InChIKeyLDJVPOCLUIMQRD-FSIIMWSLSA-N
MW208.23 g/mol
LogP-1.64
Rot. Bonds1

About methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate

methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate (PubChem CID 71505612) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate
PubChem CID71505612
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Namemethyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate
SMILESCOC(=O)[C@H]1SC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5S/c1-12-7(11)6-5(10)4(9)3(8)2-13-6/h3-6,8-10H,2H2,1H3/t3-,4+,5-,6-/m0/s1
InChIKeyLDJVPOCLUIMQRD-FSIIMWSLSA-N
XLogP-1.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate with MolForge

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Related Compounds

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
Propan-2-yl 1-thio-beta-D-glucopyranosiduronic acid
CID 11847537
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
CID 68942583
methyl (3R,5S,6S)-4,5-dibutoxy-6-ethylsulfanyl-3-hydroxyoxane-2-carboxylate
CID 124100500
methyl (3R,5S,6S)-5-butoxy-6-ethylsulfanyl-3,4-dihydroxyoxane-2-carboxylate
CID 124100665
actinium;methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850786
actinium;methyl (2S,3S,4S,5R)-6-ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylate
CID 145850799
methyl (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxane-2-carboxylate
CID 6713838
ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
CID 10560210
6-Ethylsulfanyl-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 13023313

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate (CID 71505612) is methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate is COC(=O)[C@H]1SC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate?
The InChIKey is LDJVPOCLUIMQRD-FSIIMWSLSA-N. The full InChI is InChI=1S/C7H12O5S/c1-12-7(11)6-5(10)4(9)3(8)2-13-6/h3-6,8-10H,2H2,1H3/t3-,4+,5-,6-/m0/s1.
What are the key properties of methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate?
methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate has a molecular weight of 208.23 g/mol, XLogP of -1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate is sourced from PubChem (CID 71505612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).