(1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride

C7H14ClNO4 — CID 56946468

IUPAC(1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride
SMILESCl.OC[C@H]1N[C@H]2CO[C@H]([C@@H]2O)[C@@H]1O
InChIInChI=1S/C7H13NO4.ClH/c9-1-3-5(10)7-6(11)4(8-3)2-12-7;/h3-11H,1-2H2;1H/t3-,4+,5-,6-,7+;/m1./s1
InChIKeyCMUGHGVVLFBFMK-MFEJMGMWSA-N
MW211.64 g/mol
LogP-2.14
Rot. Bonds1

About (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride

(1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride (PubChem CID 56946468) has the molecular formula C7H14ClNO4 and a molecular weight of 211.64 g/mol. Its IUPAC name is (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride
PubChem CID56946468
Molecular FormulaC7H14ClNO4
Molecular Weight211.64 g/mol
Exact Mass211.06
IUPAC Name(1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride
SMILESCl.OC[C@H]1N[C@H]2CO[C@H]([C@@H]2O)[C@@H]1O
InChIInChI=1S/C7H13NO4.ClH/c9-1-3-5(10)7-6(11)4(8-3)2-12-7;/h3-11H,1-2H2;1H/t3-,4+,5-,6-,7+;/m1./s1
InChIKeyCMUGHGVVLFBFMK-MFEJMGMWSA-N
XLogP-2.14
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.64
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride with MolForge

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Related Compounds

2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
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(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
6-oxa-8-azabicyclo[3.2.1]octane-2,3,4-triol
CID 74028150
(2S,3S,4S)-3-hydroxy-4-(hydroxymethyl)azetidine-2-carboxylic acid
CID 71575304
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
(2S,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 89290989
(4S)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 59973652
(2R,4R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 59658610
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
CID 21129912
(2S,3R,4S,5S)-2-(aminomethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 130818537
(2S,3S,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 131170181
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidine-3,4,5-triol
CID 11461899

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride?
The IUPAC name of (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride (CID 56946468) is (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride.
What is the SMILES notation for (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride?
The canonical SMILES for (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride is Cl.OC[C@H]1N[C@H]2CO[C@H]([C@@H]2O)[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride?
The InChIKey is CMUGHGVVLFBFMK-MFEJMGMWSA-N. The full InChI is InChI=1S/C7H13NO4.ClH/c9-1-3-5(10)7-6(11)4(8-3)2-12-7;/h3-11H,1-2H2;1H/t3-,4+,5-,6-,7+;/m1./s1.
What are the key properties of (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride?
(1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride has a molecular weight of 211.64 g/mol, XLogP of -2.14, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S,8R)-3-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octane-4,8-diol;hydrochloride is sourced from PubChem (CID 56946468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).