4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol

C6H11NO4 — CID 167093539

IUPAC4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol
SMILESOCC1NCC2OC2(O)C1O
InChIInChI=1S/C6H11NO4/c8-2-3-5(9)6(10)4(11-6)1-7-3/h3-5,7-10H,1-2H2
InChIKeyWSDXKMDMGJPRRY-UHFFFAOYSA-N
MW161.16 g/mol
LogP-2.60
Rot. Bonds1

About 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol

4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol (PubChem CID 167093539) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol.

Molecular Properties

Compound Name4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol
PubChem CID167093539
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol
SMILESOCC1NCC2OC2(O)C1O
InChIInChI=1S/C6H11NO4/c8-2-3-5(9)6(10)4(11-6)1-7-3/h3-5,7-10H,1-2H2
InChIKeyWSDXKMDMGJPRRY-UHFFFAOYSA-N
XLogP-2.60
TPSA85.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-2.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol?
The IUPAC name of 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol (CID 167093539) is 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol.
What is the SMILES notation for 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol?
The canonical SMILES for 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol is OCC1NCC2OC2(O)C1O.
What is the InChIKey of 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol?
The InChIKey is WSDXKMDMGJPRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c8-2-3-5(9)6(10)4(11-6)1-7-3/h3-5,7-10H,1-2H2.
What are the key properties of 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol?
4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol has a molecular weight of 161.16 g/mol, XLogP of -2.60, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-7-oxa-3-azabicyclo[4.1.0]heptane-5,6-diol is sourced from PubChem (CID 167093539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).