(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid

C9H16O8 — CID 121362213

IUPAC(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILESCCOC1(C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O8/c1-2-16-9(8(14)15)7(13)6(12)5(11)4(3-10)17-9/h4-7,10-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6+,7-,9?/m1/s1
InChIKeyADKINNWXOGFFOW-FNRFDOJGSA-N
MW252.22 g/mol
LogP-2.72
Rot. Bonds4

About (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid

(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid (PubChem CID 121362213) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
PubChem CID121362213
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
SMILESCCOC1(C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O8/c1-2-16-9(8(14)15)7(13)6(12)5(11)4(3-10)17-9/h4-7,10-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6+,7-,9?/m1/s1
InChIKeyADKINNWXOGFFOW-FNRFDOJGSA-N
XLogP-2.72
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 54008536
(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxyoxolane-2-carboxylic acid
CID 146416090
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
CID 57238682
(2R,3R,4S,5S,6R)-N-heptyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxamide
CID 67856227
1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one
CID 141072864
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxy-N-prop-2-enyloxane-2-carboxamide
CID 67379981
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
CID 174916600
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid (CID 121362213) is (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid is CCOC1(C(=O)O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
The InChIKey is ADKINNWXOGFFOW-FNRFDOJGSA-N. The full InChI is InChI=1S/C9H16O8/c1-2-16-9(8(14)15)7(13)6(12)5(11)4(3-10)17-9/h4-7,10-13H,2-3H2,1H3,(H,14,15)/t4-,5-,6+,7-,9?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid?
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of -2.72, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 121362213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).