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

C10H23NO6 — CID 142783213

IUPAC(2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol
SMILESCCN(CC)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C10H23NO6/c1-3-11(4-2)10(17)9(16)8(15)7(14)6(13)5-12/h6-10,12-17H,3-5H2,1-2H3/t6-,7+,8-,9+,10?/m0/s1
InChIKeySWFFWYLYOYUBFV-FLZHQEHWSA-N
MW253.29 g/mol
LogP-2.92
Rot. Bonds8

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

(2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol (PubChem CID 142783213) has the molecular formula C10H23NO6 and a molecular weight of 253.29 g/mol. Its IUPAC name is (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol
PubChem CID142783213
Molecular FormulaC10H23NO6
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Name(2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol
SMILESCCN(CC)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C10H23NO6/c1-3-11(4-2)10(17)9(16)8(15)7(14)6(13)5-12/h6-10,12-17H,3-5H2,1-2H3/t6-,7+,8-,9+,10?/m0/s1
InChIKeySWFFWYLYOYUBFV-FLZHQEHWSA-N
XLogP-2.92
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.29
LogP ≤ 5-2.92
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

(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
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
heptane-1,2,3,4,5-pentol
CID 21365644
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
CID 87266813
CID 87266813
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol (CID 142783213) is (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol is CCN(CC)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol?
The InChIKey is SWFFWYLYOYUBFV-FLZHQEHWSA-N. The full InChI is InChI=1S/C10H23NO6/c1-3-11(4-2)10(17)9(16)8(15)7(14)6(13)5-12/h6-10,12-17H,3-5H2,1-2H3/t6-,7+,8-,9+,10?/m0/s1.
What are the key properties of (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol?
(2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol has a molecular weight of 253.29 g/mol, XLogP of -2.92, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-1-(diethylamino)hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 142783213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).