(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid

C9H16O6 — CID 159459088

IUPAC(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
SMILESCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C9H16O6/c1-3-14-9-4(2)5(10)6(11)7(15-9)8(12)13/h4-7,9-11H,3H2,1-2H3,(H,12,13)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyLUIXLTPICYENMX-CRYJZLASSA-N
MW220.22 g/mol
LogP-0.81
Rot. Bonds3

About (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 159459088) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
PubChem CID159459088
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
SMILESCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C9H16O6/c1-3-14-9-4(2)5(10)6(11)7(15-9)8(12)13/h4-7,9-11H,3H2,1-2H3,(H,12,13)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyLUIXLTPICYENMX-CRYJZLASSA-N
XLogP-0.81
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid (CID 159459088) is (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid is CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1C.
What is the InChIKey of (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is LUIXLTPICYENMX-CRYJZLASSA-N. The full InChI is InChI=1S/C9H16O6/c1-3-14-9-4(2)5(10)6(11)7(15-9)8(12)13/h4-7,9-11H,3H2,1-2H3,(H,12,13)/t4-,5-,6+,7+,9-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 159459088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).