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

C12H26O12 — CID 87261503

IUPAC(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2;3,5-9,11-12H,1-2H2/t3-,4+,5-,6-;3-,5-,6-/m11/s1
InChIKeyGBDLMECRPIKBSW-NDVNYQCZSA-N
MW362.33 g/mol
LogP-6.96
Rot. Bonds10

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

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 87261503) has the molecular formula C12H26O12 and a molecular weight of 362.33 g/mol. Its IUPAC name is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID87261503
Molecular FormulaC12H26O12
Molecular Weight362.33 g/mol
Exact Mass362.14
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H14O6.C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2;3,5-9,11-12H,1-2H2/t3-,4+,5-,6-;3-,5-,6-/m11/s1
InChIKeyGBDLMECRPIKBSW-NDVNYQCZSA-N
XLogP-6.96
TPSA239.60 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500362.33
LogP ≤ 5-6.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

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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
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
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate
CID 22810842
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 173288953
(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;prop-2-enamide
CID 87643874
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174485633

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of (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) is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is GBDLMECRPIKBSW-NDVNYQCZSA-N. The full InChI is InChI=1S/C6H14O6.C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2;3,5-9,11-12H,1-2H2/t3-,4+,5-,6-;3-,5-,6-/m11/s1.
What are the key properties of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 362.33 g/mol, XLogP of -6.96, 10 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 87261503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).