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

C8H13NO6 — CID 158133268

IUPAC(5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1N[C@H]2CC(CO)(O1)[C@@H](O)C(O)C2O
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?/m0/s1
InChIKeyFTAQFNFNHWVZOF-UPLRGBPKSA-N
MW219.19 g/mol
LogP-2.69
Rot. Bonds1

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

(5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 158133268) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID158133268
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1N[C@H]2CC(CO)(O1)[C@@H](O)C(O)C2O
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?/m0/s1
InChIKeyFTAQFNFNHWVZOF-UPLRGBPKSA-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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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 158133268) is (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1N[C@H]2CC(CO)(O1)[C@@H](O)C(O)C2O.
What is the InChIKey of (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is FTAQFNFNHWVZOF-UPLRGBPKSA-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?/m0/s1.
What are the key properties of (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
(5S,8S)-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 (5S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 158133268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).