(2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate

C8H17NO3 — CID 142521489

IUPAC(2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate
SMILESCO/N=C1/CC(C)O[C@H](C)C1.O
InChIInChI=1S/C8H15NO2.H2O/c1-6-4-8(9-10-3)5-7(2)11-6;/h6-7H,4-5H2,1-3H3;1H2/b9-8-;/t6?,7-;/m1./s1
InChIKeyDTUNDRBJXAVPLD-OSWZLHSHSA-N
MW175.23 g/mol
LogP0.75
Rot. Bonds1

About (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate

(2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate (PubChem CID 142521489) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate.

Molecular Properties

Compound Name(2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate
PubChem CID142521489
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name(2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate
SMILESCO/N=C1/CC(C)O[C@H](C)C1.O
InChIInChI=1S/C8H15NO2.H2O/c1-6-4-8(9-10-3)5-7(2)11-6;/h6-7H,4-5H2,1-3H3;1H2/b9-8-;/t6?,7-;/m1./s1
InChIKeyDTUNDRBJXAVPLD-OSWZLHSHSA-N
XLogP0.75
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate?
The IUPAC name of (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate (CID 142521489) is (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate.
What is the SMILES notation for (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate?
The canonical SMILES for (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate is CO/N=C1/CC(C)O[C@H](C)C1.O.
What is the InChIKey of (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate?
The InChIKey is DTUNDRBJXAVPLD-OSWZLHSHSA-N. The full InChI is InChI=1S/C8H15NO2.H2O/c1-6-4-8(9-10-3)5-7(2)11-6;/h6-7H,4-5H2,1-3H3;1H2/b9-8-;/t6?,7-;/m1./s1.
What are the key properties of (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate?
(2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate has a molecular weight of 175.23 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methoxy-2,6-dimethyloxan-4-imine;hydrate is sourced from PubChem (CID 142521489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).