(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

C8H13NO6 — CID 125126383

IUPAC(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C8H13NO6/c10-2-8-1-3(9-7(14)15-8)4(11)5(12)6(8)13/h3-6,10-13H,1-2H2,(H,9,14)/t3-,4+,5-,6-,8-/m1/s1
InChIKeyFTAQFNFNHWVZOF-KYRVAOBLSA-N
MW219.19 g/mol
LogP-2.69
Rot. Bonds1

About (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 125126383) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID125126383
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C8H13NO6/c10-2-8-1-3(9-7(14)15-8)4(11)5(12)6(8)13/h3-6,10-13H,1-2H2,(H,9,14)/t3-,4+,5-,6-,8-/m1/s1
InChIKeyFTAQFNFNHWVZOF-KYRVAOBLSA-N
XLogP-2.69
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R,6R,7S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
CID 98047609
4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
CID 151916836
(1R,2R,3R,4S,5R)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 51003894
(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
CID 175694437
(4S,5R,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
CID 11378826
(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
CID 25119139
(3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-one
CID 131122985
(1R,2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
CID 10313337
3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
CID 11137448
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 125126383) is (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1N[C@@H]2C[C@](CO)(O1)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is FTAQFNFNHWVZOF-KYRVAOBLSA-N. The full InChI is InChI=1S/C8H13NO6/c10-2-8-1-3(9-7(14)15-8)4(11)5(12)6(8)13/h3-6,10-13H,1-2H2,(H,9,14)/t3-,4+,5-,6-,8-/m1/s1.
What are the key properties of (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 219.19 g/mol, XLogP of -2.69, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 125126383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).