2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate

C6H12O14S2Ti — CID 174821298

IUPAC2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ti+4]
InChIInChI=1S/C6H12O6.2H2O4S.Ti/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-5(2,3)4;/h1,3-6,8-12H,2H2;2*(H2,1,2,3,4);/q;;;+4/p-4
InChIKeyXUJBZLAPPJKXQY-UHFFFAOYSA-J
MW420.15 g/mol
LogP-6.06
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate

2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate (PubChem CID 174821298) has the molecular formula C6H12O14S2Ti and a molecular weight of 420.15 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate
PubChem CID174821298
Molecular FormulaC6H12O14S2Ti
Molecular Weight420.15 g/mol
Exact Mass419.91
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate
SMILESO=CC(O)C(O)C(O)C(O)CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ti+4]
InChIInChI=1S/C6H12O6.2H2O4S.Ti/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-5(2,3)4;/h1,3-6,8-12H,2H2;2*(H2,1,2,3,4);/q;;;+4/p-4
InChIKeyXUJBZLAPPJKXQY-UHFFFAOYSA-J
XLogP-6.06
TPSA278.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.15
LogP ≤ 5-6.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(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
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
trilithium;disodium;hydride;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173441744
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate (CID 174821298) is 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate is O=CC(O)C(O)C(O)C(O)CO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ti+4].
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate?
The InChIKey is XUJBZLAPPJKXQY-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H12O6.2H2O4S.Ti/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-5(2,3)4;/h1,3-6,8-12H,2H2;2*(H2,1,2,3,4);/q;;;+4/p-4.
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate?
2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate has a molecular weight of 420.15 g/mol, XLogP of -6.06, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate is sourced from PubChem (CID 174821298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).