(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol

C7H16O7 — CID 91131022

IUPAC(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol
SMILESCOC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H16O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-13H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1
InChIKeyHMNBFIPHGLRDFA-WLDMJGECSA-N
MW212.20 g/mol
LogP-3.61
Rot. Bonds6

About (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol

(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol (PubChem CID 91131022) has the molecular formula C7H16O7 and a molecular weight of 212.20 g/mol. Its IUPAC name is (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol
PubChem CID91131022
Molecular FormulaC7H16O7
Molecular Weight212.20 g/mol
Exact Mass212.09
IUPAC Name(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol
SMILESCOC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H16O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-13H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1
InChIKeyHMNBFIPHGLRDFA-WLDMJGECSA-N
XLogP-3.61
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.20
LogP ≤ 5-3.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
CID 87324588
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(2S,3S,4R)-5,5-dimethoxypentane-1,2,3,4-tetrol
CID 148549371
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
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
azane;[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]boronic acid
CID 174376651
(2R,3R,4R)-1-(2-methoxyethoxy)pentane-1,2,3,4,5-pentol
CID 141446098
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol (CID 91131022) is (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol is COC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol?
The InChIKey is HMNBFIPHGLRDFA-WLDMJGECSA-N. The full InChI is InChI=1S/C7H16O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-13H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1.
What are the key properties of (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol?
(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol has a molecular weight of 212.20 g/mol, XLogP of -3.61, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 91131022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).