bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one

C18H36O18 — CID 174367583

IUPACbis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/3C6H12O6/c3*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;2*1,3-6,8-12H,2H2
InChIKeyZHAURGPSJHBQEI-UHFFFAOYSA-N
MW540.47 g/mol
LogP-10.13
Rot. Bonds15

About bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one

bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 174367583) has the molecular formula C18H36O18 and a molecular weight of 540.47 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID174367583
Molecular FormulaC18H36O18
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC Namebis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
SMILESO=C(CO)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/3C6H12O6/c3*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;2*1,3-6,8-12H,2H2
InChIKeyZHAURGPSJHBQEI-UHFFFAOYSA-N
XLogP-10.13
TPSA354.66 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 5-10.13
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
(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
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 159740695
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 87502838
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
CID 159034378
(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
bis(pentane-1,2,3,4,5-pentol);2,3,4,5-tetrahydroxypentanal;bis(1,3,4,5-tetrahydroxypentan-2-one)
CID 161079373
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one (CID 174367583) is bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one is O=C(CO)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is ZHAURGPSJHBQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H12O6/c3*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;2*1,3-6,8-12H,2H2.
What are the key properties of bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one?
bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 540.47 g/mol, XLogP of -10.13, 15 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 174367583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).