hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C12H26O9 — CID 87789645

IUPAChexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.OCCCCC(O)CO
InChIInChI=1S/C6H12O6.C6H14O3/c7-1-3(9)5(11)6(12)4(10)2-8;7-4-2-1-3-6(9)5-8/h3,5-9,11-12H,1-2H2;6-9H,1-5H2/t3-,5+,6+;/m1./s1
InChIKeyZPSROENABZSMFB-QEQRQOETSA-N
MW314.33 g/mol
LogP-3.88
Rot. Bonds10

About hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 87789645) has the molecular formula C12H26O9 and a molecular weight of 314.33 g/mol. Its IUPAC name is hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Namehexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID87789645
Molecular FormulaC12H26O9
Molecular Weight314.33 g/mol
Exact Mass314.16
IUPAC Namehexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.OCCCCC(O)CO
InChIInChI=1S/C6H12O6.C6H14O3/c7-1-3(9)5(11)6(12)4(10)2-8;7-4-2-1-3-6(9)5-8/h3,5-9,11-12H,1-2H2;6-9H,1-5H2/t3-,5+,6+;/m1./s1
InChIKeyZPSROENABZSMFB-QEQRQOETSA-N
XLogP-3.88
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.33
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
CID 137407803
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
guanidine;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87184988
hexane-1,2,6-triol;bis(2-sulfanylacetic acid)
CID 88802722
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 87789645) is hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.OCCCCC(O)CO.
What is the InChIKey of hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is ZPSROENABZSMFB-QEQRQOETSA-N. The full InChI is InChI=1S/C6H12O6.C6H14O3/c7-1-3(9)5(11)6(12)4(10)2-8;7-4-2-1-3-6(9)5-8/h3,5-9,11-12H,1-2H2;6-9H,1-5H2/t3-,5+,6+;/m1./s1.
What are the key properties of hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 314.33 g/mol, XLogP of -3.88, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 87789645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).