hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid

C12H26O13 — CID 174726112

IUPAChexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O7.C6H14O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h2-5,7-11H,1H2,(H,12,13);3-12H,1-2H2
InChIKeyCATATIHKPZQRRH-UHFFFAOYSA-N
MW378.33 g/mol
LogP-7.08
Rot. Bonds10

About hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid

hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 174726112) has the molecular formula C12H26O13 and a molecular weight of 378.33 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID174726112
Molecular FormulaC12H26O13
Molecular Weight378.33 g/mol
Exact Mass378.14
IUPAC Namehexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O7.C6H14O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h2-5,7-11H,1H2,(H,12,13);3-12H,1-2H2
InChIKeyCATATIHKPZQRRH-UHFFFAOYSA-N
XLogP-7.08
TPSA259.83 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500378.33
LogP ≤ 5-7.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic 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

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
actinium;2,3,4,5,6-pentahydroxyhexanoic acid
CID 22966554

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid (CID 174726112) is hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid is O=C(O)C(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is CATATIHKPZQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7.C6H14O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h2-5,7-11H,1H2,(H,12,13);3-12H,1-2H2.
What are the key properties of hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid?
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 378.33 g/mol, XLogP of -7.08, 10 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 174726112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).