(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine

C13H17NO2 — CID 15131076

IUPAC(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine
SMILESCOc1cccc2c1C[C@H]1NCCO[C@@H]1C2
InChIInChI=1S/C13H17NO2/c1-15-12-4-2-3-9-7-13-11(8-10(9)12)14-5-6-16-13/h2-4,11,13-14H,5-8H2,1H3/t11-,13-/m1/s1
InChIKeyCEILQBOYXMJPAS-DGCLKSJQSA-N
MW219.28 g/mol
LogP1.15
Rot. Bonds1

About (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine

(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine (PubChem CID 15131076) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine
PubChem CID15131076
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine
SMILESCOc1cccc2c1C[C@H]1NCCO[C@@H]1C2
InChIInChI=1S/C13H17NO2/c1-15-12-4-2-3-9-7-13-11(8-10(9)12)14-5-6-16-13/h2-4,11,13-14H,5-8H2,1H3/t11-,13-/m1/s1
InChIKeyCEILQBOYXMJPAS-DGCLKSJQSA-N
XLogP1.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine?
The IUPAC name of (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine (CID 15131076) is (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine.
What is the SMILES notation for (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine?
The canonical SMILES for (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine is COc1cccc2c1C[C@H]1NCCO[C@@H]1C2.
What is the InChIKey of (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine?
The InChIKey is CEILQBOYXMJPAS-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H17NO2/c1-15-12-4-2-3-9-7-13-11(8-10(9)12)14-5-6-16-13/h2-4,11,13-14H,5-8H2,1H3/t11-,13-/m1/s1.
What are the key properties of (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine?
(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine has a molecular weight of 219.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine is sourced from PubChem (CID 15131076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).