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

C8H14O7 — CID 91074786

IUPACmethyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCOC(=O)[C@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-14-7(12)8(13)3-15-4(2-9)5(10)6(8)11/h4-6,9-11,13H,2-3H2,1H3/t4-,5-,6+,8+/m1/s1
InChIKeyGTDZSJUCLMAYEC-NRFSWKIWSA-N
MW222.19 g/mol
LogP-3.00
Rot. Bonds2

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

methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate (PubChem CID 91074786) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
PubChem CID91074786
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCOC(=O)[C@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-14-7(12)8(13)3-15-4(2-9)5(10)6(8)11/h4-6,9-11,13H,2-3H2,1H3/t4-,5-,6+,8+/m1/s1
InChIKeyGTDZSJUCLMAYEC-NRFSWKIWSA-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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Related Compounds

N-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 54288562
(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
CID 59927511
1-[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 18650344
N-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 69476720
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-iodooxane-3,4,5-triol
CID 91589098
N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxan-3-yl]acetamide
CID 57018158
1-butyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 88790242
3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid
CID 91392045
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
CID 57234953
1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 70600770
(3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91418847
(2R,3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91038054

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The IUPAC name of methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate (CID 91074786) is methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The canonical SMILES for methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate is COC(=O)[C@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The InChIKey is GTDZSJUCLMAYEC-NRFSWKIWSA-N. The full InChI is InChI=1S/C8H14O7/c1-14-7(12)8(13)3-15-4(2-9)5(10)6(8)11/h4-6,9-11,13H,2-3H2,1H3/t4-,5-,6+,8+/m1/s1.
What are the key properties of methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-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 (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate is sourced from PubChem (CID 91074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).