(1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol

C8H15NO4 — CID 11183096

IUPAC(1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol
SMILESOC[C@@H]1C[C@@H]2NC[C@@]1(O)[C@@H](O)[C@H]2O
InChIInChI=1S/C8H15NO4/c10-2-4-1-5-6(11)7(12)8(4,13)3-9-5/h4-7,9-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1
InChIKeyKVZFAJCKXADJGT-WXUMCUSRSA-N
MW189.21 g/mol
LogP-2.58
Rot. Bonds1

About (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol

(1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol (PubChem CID 11183096) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol.

Molecular Properties

Compound Name(1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol
PubChem CID11183096
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol
SMILESOC[C@@H]1C[C@@H]2NC[C@@]1(O)[C@@H](O)[C@H]2O
InChIInChI=1S/C8H15NO4/c10-2-4-1-5-6(11)7(12)8(4,13)3-9-5/h4-7,9-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1
InChIKeyKVZFAJCKXADJGT-WXUMCUSRSA-N
XLogP-2.58
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol with MolForge

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Related Compounds

(2S,3R,4R)-2,4-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 102432047
(2R,3R,4R)-2,4-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 53354586
4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol
CID 167093539
(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol
CID 57329425
(1S,5S,6S,7S)-3,3-difluoro-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-6,7-diol
CID 57329596
2-(1,2-dihydroxyethyl)-4-(hydroxymethyl)pyrrolidine-3,4-diol
CID 75102996
(2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-(hydroxymethyl)pyrrolidine-3,4-diol
CID 45254640
(1R,2S,3S,4R)-1,4-bis(hydroxymethyl)cyclopentane-1,2,3,4-tetrol
CID 54199383
[4-(hydroxymethyl)-6-azabicyclo[3.1.0]hex-1(5)-en-2-yl]methanol
CID 176808873
(2R,3R,4R)-4-azido-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 91046319
(1S,2S,4R)-2-(hydroxymethyl)-1,4-dimethylcyclopentan-1-ol
CID 58944578
2-(hydroxymethyl)-1,5,5-trimethylcyclohexan-1-ol
CID 130122085

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol?
The IUPAC name of (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol (CID 11183096) is (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol.
What is the SMILES notation for (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol?
The canonical SMILES for (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol is OC[C@@H]1C[C@@H]2NC[C@@]1(O)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol?
The InChIKey is KVZFAJCKXADJGT-WXUMCUSRSA-N. The full InChI is InChI=1S/C8H15NO4/c10-2-4-1-5-6(11)7(12)8(4,13)3-9-5/h4-7,9-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol?
(1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol has a molecular weight of 189.21 g/mol, XLogP of -2.58, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S,8S)-8-(hydroxymethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol is sourced from PubChem (CID 11183096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).