(5S)-octane-2,3,4,5,6,7-hexol

C8H18O6 — CID 173491903

IUPAC(5S)-octane-2,3,4,5,6,7-hexol
SMILESCC(O)C(O)C(O)[C@@H](O)C(O)C(C)O
InChIInChI=1S/C8H18O6/c1-3(9)5(11)7(13)8(14)6(12)4(2)10/h3-14H,1-2H3/t3?,4?,5?,6?,7-,8?/m0/s1
InChIKeyTUJPYMGBHBNKJE-AFNHJNAQSA-N
MW210.23 g/mol
LogP-2.81
Rot. Bonds5

About (5S)-octane-2,3,4,5,6,7-hexol

(5S)-octane-2,3,4,5,6,7-hexol (PubChem CID 173491903) has the molecular formula C8H18O6 and a molecular weight of 210.23 g/mol. Its IUPAC name is (5S)-octane-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(5S)-octane-2,3,4,5,6,7-hexol
PubChem CID173491903
Molecular FormulaC8H18O6
Molecular Weight210.23 g/mol
Exact Mass210.11
IUPAC Name(5S)-octane-2,3,4,5,6,7-hexol
SMILESCC(O)C(O)C(O)[C@@H](O)C(O)C(C)O
InChIInChI=1S/C8H18O6/c1-3(9)5(11)7(13)8(14)6(12)4(2)10/h3-14H,1-2H3/t3?,4?,5?,6?,7-,8?/m0/s1
InChIKeyTUJPYMGBHBNKJE-AFNHJNAQSA-N
XLogP-2.81
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.23
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (5S)-octane-2,3,4,5,6,7-hexol 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 (5S)-octane-2,3,4,5,6,7-hexol?
The IUPAC name of (5S)-octane-2,3,4,5,6,7-hexol (CID 173491903) is (5S)-octane-2,3,4,5,6,7-hexol.
What is the SMILES notation for (5S)-octane-2,3,4,5,6,7-hexol?
The canonical SMILES for (5S)-octane-2,3,4,5,6,7-hexol is CC(O)C(O)C(O)[C@@H](O)C(O)C(C)O.
What is the InChIKey of (5S)-octane-2,3,4,5,6,7-hexol?
The InChIKey is TUJPYMGBHBNKJE-AFNHJNAQSA-N. The full InChI is InChI=1S/C8H18O6/c1-3(9)5(11)7(13)8(14)6(12)4(2)10/h3-14H,1-2H3/t3?,4?,5?,6?,7-,8?/m0/s1.
What are the key properties of (5S)-octane-2,3,4,5,6,7-hexol?
(5S)-octane-2,3,4,5,6,7-hexol has a molecular weight of 210.23 g/mol, XLogP of -2.81, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-octane-2,3,4,5,6,7-hexol is sourced from PubChem (CID 173491903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).