(3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol

C6H13NO5 — CID 130762250

IUPAC(3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol
SMILESOC1NC[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H13NO5/c8-2-1-7-6(12)5(11)4(10)3(2)9/h2-12H,1H2/t2-,3+,4+,5-,6?/m1/s1
InChIKeyISKFLWHWMVKKBC-SVZMEOIVSA-N
MW179.17 g/mol
LogP-3.65
Rot. Bonds

About (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol

(3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol (PubChem CID 130762250) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol
PubChem CID130762250
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol
SMILESOC1NC[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H13NO5/c8-2-1-7-6(12)5(11)4(10)3(2)9/h2-12H,1H2/t2-,3+,4+,5-,6?/m1/s1
InChIKeyISKFLWHWMVKKBC-SVZMEOIVSA-N
XLogP-3.65
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500179.17
LogP ≤ 5-3.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol with MolForge

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Related Compounds

piperidine-2,3,4,5-tetrol;hydrochloride
CID 45263220
pyrrolidine-2,3,4-triol
CID 73110172
(2S,3R,4S)-pyrrolidine-2,3,4-triol
CID 55299439
(2R,3R,4S,5S)-2-methylpiperidine-3,4,5-triol
CID 10888061
(2S,3R,4S,5S)-2-methylpiperidine-3,4,5-triol
CID 55300795
(1S,2S,4R,5R)-cyclohexane-1,2,3,4,5-pentol
CID 10964847
(2R,4R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157357410
(3S,4S,4aS,5R,6S,7S,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine-3,4,5,6,7-pentol
CID 73333773
2-(hydroxymethyl)piperidine-3,4,5-triol;tungsten
CID 140623793
(2R,3S,4R,5S)-2-(2-hydroxyethyl)piperidine-3,4,5-triol
CID 11171290
(3S,4S)-2-(aminomethyl)pyrrolidine-3,4-diol
CID 102214110
(2R,3R,4R,5S)-2-(deuteriooxymethyl)piperidine-3,4,5-triol
CID 59049885

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol?
The IUPAC name of (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol (CID 130762250) is (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol.
What is the SMILES notation for (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol?
The canonical SMILES for (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol is OC1NC[C@@H](O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol?
The InChIKey is ISKFLWHWMVKKBC-SVZMEOIVSA-N. The full InChI is InChI=1S/C6H13NO5/c8-2-1-7-6(12)5(11)4(10)3(2)9/h2-12H,1H2/t2-,3+,4+,5-,6?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol?
(3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol has a molecular weight of 179.17 g/mol, XLogP of -3.65, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-azepane-2,3,4,5,6-pentol is sourced from PubChem (CID 130762250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).