(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C8H14O7 — CID 163770117

IUPAC(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3?,4-,5-,6?,8-/m0/s1
InChIKeyIWJBVMJWSPZNJH-TZDASZDNSA-N
MW222.19 g/mol
LogP-2.08
Rot. Bonds3

About (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163770117) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163770117
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3?,4-,5-,6?,8-/m0/s1
InChIKeyIWJBVMJWSPZNJH-TZDASZDNSA-N
XLogP-2.08
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6R)-6-ethoxy-3,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 159459088
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120
3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
CID 123435417

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163770117) is (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCO[C@H]1OC(C(=O)O)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IWJBVMJWSPZNJH-TZDASZDNSA-N. The full InChI is InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3?,4-,5-,6?,8-/m0/s1.
What are the key properties of (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 222.19 g/mol, XLogP of -2.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163770117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).