(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate

C6H17AlO7 — CID 174845924

IUPAC(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate
SMILESO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)[AlH2]
InChIInChI=1S/C6H13O6.Al.H2O.2H/c7-1-3(9)5(11)6(12)4(10)2-8;;;;/h1,3-12H,2H2;;1H2;;/t3-,4+,5+,6+;;;;/m0..../s1
InChIKeyOPXJPSQTRYWSGT-VWFNIEHNSA-N
MW228.18 g/mol
LogP-5.45
Rot. Bonds5

About (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate

(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate (PubChem CID 174845924) has the molecular formula C6H17AlO7 and a molecular weight of 228.18 g/mol. Its IUPAC name is (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate.

Molecular Properties

Compound Name(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate
PubChem CID174845924
Molecular FormulaC6H17AlO7
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate
SMILESO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)[AlH2]
InChIInChI=1S/C6H13O6.Al.H2O.2H/c7-1-3(9)5(11)6(12)4(10)2-8;;;;/h1,3-12H,2H2;;1H2;;/t3-,4+,5+,6+;;;;/m0..../s1
InChIKeyOPXJPSQTRYWSGT-VWFNIEHNSA-N
XLogP-5.45
TPSA152.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.18
LogP ≤ 5-5.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

calcium;hexane-1,2,3,4,5,6-hexol;dichloride;dihydrate
CID 175024870
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(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
(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
CID 158428296
CID 158428296

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate?
The IUPAC name of (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate (CID 174845924) is (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate.
What is the SMILES notation for (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate?
The canonical SMILES for (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate is O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)[AlH2].
What is the InChIKey of (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate?
The InChIKey is OPXJPSQTRYWSGT-VWFNIEHNSA-N. The full InChI is InChI=1S/C6H13O6.Al.H2O.2H/c7-1-3(9)5(11)6(12)4(10)2-8;;;;/h1,3-12H,2H2;;1H2;;/t3-,4+,5+,6+;;;;/m0..../s1.
What are the key properties of (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate?
(2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate has a molecular weight of 228.18 g/mol, XLogP of -5.45, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-1-alumanylhexane-1,2,3,4,5,6-hexol;hydrate is sourced from PubChem (CID 174845924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).