(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H23FO5 — CID 71713606

IUPAC(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23FO5/c24-18-7-6-16(23-22(28)21(27)20(26)19(12-25)29-23)11-17(18)10-13-8-14-4-2-1-3-5-15(14)9-13/h1-9,11,19-23,25-28H,10,12H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyHQUXTEVEKMBUEH-ZQGJOIPISA-N
MW398.43 g/mol
LogP2.04
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71713606) has the molecular formula C23H23FO5 and a molecular weight of 398.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71713606
Molecular FormulaC23H23FO5
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H23FO5/c24-18-7-6-16(23-22(28)21(27)20(26)19(12-25)29-23)11-17(18)10-13-8-14-4-2-1-3-5-15(14)9-13/h1-9,11,19-23,25-28H,10,12H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeyHQUXTEVEKMBUEH-ZQGJOIPISA-N
XLogP2.04
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-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 (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71713606) is (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HQUXTEVEKMBUEH-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H23FO5/c24-18-7-6-16(23-22(28)21(27)20(26)19(12-25)29-23)11-17(18)10-13-8-14-4-2-1-3-5-15(14)9-13/h1-9,11,19-23,25-28H,10,12H2/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 398.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71713606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).