(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol

C6H9NO3 — CID 55284858

IUPAC(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol
SMILESO[C@@H]1[C@@H]2OC[C@@H](O2)[C@H]2N[C@@H]12
InChIInChI=1S/C6H9NO3/c8-5-4-3(7-4)2-1-9-6(5)10-2/h2-8H,1H2/t2-,3-,4-,5+,6-/m1/s1
InChIKeyAPPBNSSAPBESSR-DGPNFKTASA-N
MW143.14 g/mol
LogP-1.56
Rot. Bonds

About (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol

(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol (PubChem CID 55284858) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol.

Molecular Properties

Compound Name(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol
PubChem CID55284858
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol
SMILESO[C@@H]1[C@@H]2OC[C@@H](O2)[C@H]2N[C@@H]12
InChIInChI=1S/C6H9NO3/c8-5-4-3(7-4)2-1-9-6(5)10-2/h2-8H,1H2/t2-,3-,4-,5+,6-/m1/s1
InChIKeyAPPBNSSAPBESSR-DGPNFKTASA-N
XLogP-1.56
TPSA60.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol?
The IUPAC name of (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol (CID 55284858) is (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol.
What is the SMILES notation for (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol?
The canonical SMILES for (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol is O[C@@H]1[C@@H]2OC[C@@H](O2)[C@H]2N[C@@H]12.
What is the InChIKey of (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol?
The InChIKey is APPBNSSAPBESSR-DGPNFKTASA-N. The full InChI is InChI=1S/C6H9NO3/c8-5-4-3(7-4)2-1-9-6(5)10-2/h2-8H,1H2/t2-,3-,4-,5+,6-/m1/s1.
What are the key properties of (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol?
(1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol has a molecular weight of 143.14 g/mol, XLogP of -1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6R)-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonan-5-ol is sourced from PubChem (CID 55284858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).