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

C6H14Fe27O6 — CID 173421469

IUPAC(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]
InChIInChI=1S/C6H14O6.27Fe/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-12H,1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/t3-,4+,5-,6-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.........................../s1
InChIKeyWBJASKBNDQYRGP-GOPCPQCNSA-N
MW1689.99 g/mol
LogP-3.65
Rot. Bonds5

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

(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron (PubChem CID 173421469) has the molecular formula C6H14Fe27O6 and a molecular weight of 1689.99 g/mol. Its IUPAC name is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron.

Molecular Properties

Compound Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
PubChem CID173421469
Molecular FormulaC6H14Fe27O6
Molecular Weight1689.99 g/mol
Exact Mass1692.32
IUPAC Name(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]
InChIInChI=1S/C6H14O6.27Fe/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-12H,1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/t3-,4+,5-,6-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.........................../s1
InChIKeyWBJASKBNDQYRGP-GOPCPQCNSA-N
XLogP-3.65
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001689.99
LogP ≤ 5-3.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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
(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
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron?
The IUPAC name of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron (CID 173421469) is (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron.
What is the SMILES notation for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron?
The canonical SMILES for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].
What is the InChIKey of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron?
The InChIKey is WBJASKBNDQYRGP-GOPCPQCNSA-N. The full InChI is InChI=1S/C6H14O6.27Fe/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-12H,1-2H2;;;;;;;;;;;;;;;;;;;;;;;;;;;/t3-,4+,5-,6-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1.........................../s1.
What are the key properties of (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron?
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron has a molecular weight of 1689.99 g/mol, XLogP of -3.65, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron is sourced from PubChem (CID 173421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).