(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine

C12H22N2O3 — CID 156561109

IUPAC(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine
SMILESC/N=C1\O[C@H]2C(OC(C)C)OC(C)CC2N1C
InChIInChI=1S/C12H22N2O3/c1-7(2)15-11-10-9(6-8(3)16-11)14(5)12(13-4)17-10/h7-11H,6H2,1-5H3/b13-12-/t8?,9?,10-,11?/m1/s1
InChIKeyFDOCZUBLYUKNHC-COXKFDNJSA-N
MW242.32 g/mol
LogP1.23
Rot. Bonds2

About (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine

(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine (PubChem CID 156561109) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine.

Molecular Properties

Compound Name(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine
PubChem CID156561109
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine
SMILESC/N=C1\O[C@H]2C(OC(C)C)OC(C)CC2N1C
InChIInChI=1S/C12H22N2O3/c1-7(2)15-11-10-9(6-8(3)16-11)14(5)12(13-4)17-10/h7-11H,6H2,1-5H3/b13-12-/t8?,9?,10-,11?/m1/s1
InChIKeyFDOCZUBLYUKNHC-COXKFDNJSA-N
XLogP1.23
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine?
The IUPAC name of (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine (CID 156561109) is (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine.
What is the SMILES notation for (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine?
The canonical SMILES for (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine is C/N=C1\O[C@H]2C(OC(C)C)OC(C)CC2N1C.
What is the InChIKey of (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine?
The InChIKey is FDOCZUBLYUKNHC-COXKFDNJSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)15-11-10-9(6-8(3)16-11)14(5)12(13-4)17-10/h7-11H,6H2,1-5H3/b13-12-/t8?,9?,10-,11?/m1/s1.
What are the key properties of (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine?
(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine has a molecular weight of 242.32 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine is sourced from PubChem (CID 156561109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).