(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine

C14H17NO3 — CID 44555139

IUPAC(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
SMILESCN1CCO[C@@H]2Cc3c(ccc4c3OCO4)C[C@H]21
InChIInChI=1S/C14H17NO3/c1-15-4-5-16-13-7-10-9(6-11(13)15)2-3-12-14(10)18-8-17-12/h2-3,11,13H,4-8H2,1H3/t11-,13-/m1/s1
InChIKeyAUHYUSGTHSWAOF-DGCLKSJQSA-N
MW247.29 g/mol
LogP1.21
Rot. Bonds

About (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine

(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine (PubChem CID 44555139) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine.

Molecular Properties

Compound Name(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
PubChem CID44555139
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine
SMILESCN1CCO[C@@H]2Cc3c(ccc4c3OCO4)C[C@H]21
InChIInChI=1S/C14H17NO3/c1-15-4-5-16-13-7-10-9(6-11(13)15)2-3-12-14(10)18-8-17-12/h2-3,11,13H,4-8H2,1H3/t11-,13-/m1/s1
InChIKeyAUHYUSGTHSWAOF-DGCLKSJQSA-N
XLogP1.21
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine?
The IUPAC name of (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine (CID 44555139) is (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine.
What is the SMILES notation for (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine?
The canonical SMILES for (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine is CN1CCO[C@@H]2Cc3c(ccc4c3OCO4)C[C@H]21.
What is the InChIKey of (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine?
The InChIKey is AUHYUSGTHSWAOF-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-4-5-16-13-7-10-9(6-11(13)15)2-3-12-14(10)18-8-17-12/h2-3,11,13H,4-8H2,1H3/t11-,13-/m1/s1.
What are the key properties of (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine?
(6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine has a molecular weight of 247.29 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-7-methyl-6,6a,8,9,10a,11-hexahydro-[1,3]benzodioxolo[6,7-g][1,4]benzoxazine is sourced from PubChem (CID 44555139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).