methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C8H14O7 — CID 12775385

IUPACmethyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
InChIKeyDDVBSNPLHUUBOJ-ZFYZTMLRSA-N
MW222.19 g/mol
LogP-3.00
Rot. Bonds2

About methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 12775385) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID12775385
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
InChIKeyDDVBSNPLHUUBOJ-ZFYZTMLRSA-N
XLogP-3.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 12775385) is methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is COC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is DDVBSNPLHUUBOJ-ZFYZTMLRSA-N. The full InChI is InChI=1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 222.19 g/mol, XLogP of -3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 12775385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).