(1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol

C11H20O6 — CID 24752824

IUPAC(1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol
SMILESCCO[C@@H]1O[C@@]2(CO)CCC[C@]1(O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C11H20O6/c1-2-16-9-11(15)5-3-4-10(6-12,17-9)7(13)8(11)14/h7-9,12-15H,2-6H2,1H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyNAIWJQRQLFETPD-DAWVFNFOSA-N
MW248.27 g/mol
LogP-1.25
Rot. Bonds3

About (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol

(1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol (PubChem CID 24752824) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol.

Molecular Properties

Compound Name(1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol
PubChem CID24752824
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name(1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol
SMILESCCO[C@@H]1O[C@@]2(CO)CCC[C@]1(O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C11H20O6/c1-2-16-9-11(15)5-3-4-10(6-12,17-9)7(13)8(11)14/h7-9,12-15H,2-6H2,1H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyNAIWJQRQLFETPD-DAWVFNFOSA-N
XLogP-1.25
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol?
The IUPAC name of (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol (CID 24752824) is (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol.
What is the SMILES notation for (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol?
The canonical SMILES for (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol is CCO[C@@H]1O[C@@]2(CO)CCC[C@]1(O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol?
The InChIKey is NAIWJQRQLFETPD-DAWVFNFOSA-N. The full InChI is InChI=1S/C11H20O6/c1-2-16-9-11(15)5-3-4-10(6-12,17-9)7(13)8(11)14/h7-9,12-15H,2-6H2,1H3/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol?
(1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol has a molecular weight of 248.27 g/mol, XLogP of -1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8S,9S)-7-ethoxy-5-(hydroxymethyl)-6-oxabicyclo[3.2.2]nonane-1,8,9-triol is sourced from PubChem (CID 24752824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).