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

C8H14O7 — CID 18392195

IUPAC(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](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-UQGZVRACSA-N
MW222.19 g/mol
LogP-2.08
Rot. Bonds3

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

(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 18392195) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID18392195
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](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-UQGZVRACSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 18392195) is (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IWJBVMJWSPZNJH-UQGZVRACSA-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 (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-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 (2S,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 18392195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).