alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate

C6H19AlO7 — CID 173000212

IUPACalumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
SMILESO.OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[AlH3]
InChIInChI=1S/C6H14O6.Al.H2O.3H/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;/h3-12H,1-2H2;;1H2;;;/t3-,4-,5-,6-;;;;;/m0...../s1
InChIKeyQETPGQCLXAHPJS-JOEMKXEASA-N
MW230.19 g/mol
LogP-5.59
Rot. Bonds5

About alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate

alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate (PubChem CID 173000212) has the molecular formula C6H19AlO7 and a molecular weight of 230.19 g/mol. Its IUPAC name is alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate.

Molecular Properties

Compound Namealumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
PubChem CID173000212
Molecular FormulaC6H19AlO7
Molecular Weight230.19 g/mol
Exact Mass230.09
IUPAC Namealumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
SMILESO.OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[AlH3]
InChIInChI=1S/C6H14O6.Al.H2O.3H/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;/h3-12H,1-2H2;;1H2;;;/t3-,4-,5-,6-;;;;;/m0...../s1
InChIKeyQETPGQCLXAHPJS-JOEMKXEASA-N
XLogP-5.59
TPSA152.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.19
LogP ≤ 5-5.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290

Frequently Asked Questions

What is the IUPAC name of alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate?
The IUPAC name of alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate (CID 173000212) is alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate.
What is the SMILES notation for alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate?
The canonical SMILES for alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate is O.OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[AlH3].
What is the InChIKey of alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate?
The InChIKey is QETPGQCLXAHPJS-JOEMKXEASA-N. The full InChI is InChI=1S/C6H14O6.Al.H2O.3H/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;/h3-12H,1-2H2;;1H2;;;/t3-,4-,5-,6-;;;;;/m0...../s1.
What are the key properties of alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate?
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate has a molecular weight of 230.19 g/mol, XLogP of -5.59, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate is sourced from PubChem (CID 173000212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).