(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

C14H26O11 — CID 158942249

IUPAC(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.C[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6.C7H14O5/c1-2-3(8)4(9)5(10)6(13-2)7(11)12;1-3-5(9)7(11)6(10)4(2-8)12-3/h2-6,8-10H,1H3,(H,11,12);3-11H,2H2,1H3/t2-,3-,4+,5-,6-;3-,4+,5-,6+,7+/m11/s1
InChIKeyJKJXEBIHONABKN-ARWJVLJVSA-N
MW370.35 g/mol
LogP-4.21
Rot. Bonds2

About (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid (PubChem CID 158942249) has the molecular formula C14H26O11 and a molecular weight of 370.35 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
PubChem CID158942249
Molecular FormulaC14H26O11
Molecular Weight370.35 g/mol
Exact Mass370.15
IUPAC Name(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
SMILESC[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.C[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6.C7H14O5/c1-2-3(8)4(9)5(10)6(13-2)7(11)12;1-3-5(9)7(11)6(10)4(2-8)12-3/h2-6,8-10H,1H3,(H,11,12);3-11H,2H2,1H3/t2-,3-,4+,5-,6-;3-,4+,5-,6+,7+/m11/s1
InChIKeyJKJXEBIHONABKN-ARWJVLJVSA-N
XLogP-4.21
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 5-4.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid (CID 158942249) is (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is C[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.C[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The InChIKey is JKJXEBIHONABKN-ARWJVLJVSA-N. The full InChI is InChI=1S/C7H12O6.C7H14O5/c1-2-3(8)4(9)5(10)6(13-2)7(11)12;1-3-5(9)7(11)6(10)4(2-8)12-3/h2-6,8-10H,1H3,(H,11,12);3-11H,2H2,1H3/t2-,3-,4+,5-,6-;3-,4+,5-,6+,7+/m11/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid has a molecular weight of 370.35 g/mol, XLogP of -4.21, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 158942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).