(3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride

C7H16ClNO3 — CID 56950388

IUPAC(3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride
SMILESC[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C7H15NO3.ClH/c1-4-2-8-3-5(9)7(11)6(4)10;/h4-11H,2-3H2,1H3;1H/t4-,5-,6-,7-;/m1./s1
InChIKeyPKCRGWPHYHUMAC-QKVQOOBNSA-N
MW197.66 g/mol
LogP-1.27
Rot. Bonds

About (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride

(3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride (PubChem CID 56950388) has the molecular formula C7H16ClNO3 and a molecular weight of 197.66 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride
PubChem CID56950388
Molecular FormulaC7H16ClNO3
Molecular Weight197.66 g/mol
Exact Mass197.08
IUPAC Name(3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride
SMILESC[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.Cl
InChIInChI=1S/C7H15NO3.ClH/c1-4-2-8-3-5(9)7(11)6(4)10;/h4-11H,2-3H2,1H3;1H/t4-,5-,6-,7-;/m1./s1
InChIKeyPKCRGWPHYHUMAC-QKVQOOBNSA-N
XLogP-1.27
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride?
The IUPAC name of (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride (CID 56950388) is (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride.
What is the SMILES notation for (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride?
The canonical SMILES for (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride is C[C@@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.Cl.
What is the InChIKey of (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride?
The InChIKey is PKCRGWPHYHUMAC-QKVQOOBNSA-N. The full InChI is InChI=1S/C7H15NO3.ClH/c1-4-2-8-3-5(9)7(11)6(4)10;/h4-11H,2-3H2,1H3;1H/t4-,5-,6-,7-;/m1./s1.
What are the key properties of (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride?
(3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride has a molecular weight of 197.66 g/mol, XLogP of -1.27, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-methylazepane-3,4,5-triol;hydrochloride is sourced from PubChem (CID 56950388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).