(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine

C16H23NO2 — CID 58613157

IUPAC(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine
SMILESCC(C)(C)Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CC2
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-12-6-4-11-5-7-14-15(13(11)10-12)18-9-8-17-14/h4,6,10,14-15,17H,5,7-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyCXKUXEUHOODQAV-HUUCEWRRSA-N
MW261.37 g/mol
LogP2.84
Rot. Bonds1

About (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine

(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine (PubChem CID 58613157) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine.

Molecular Properties

Compound Name(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine
PubChem CID58613157
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine
SMILESCC(C)(C)Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CC2
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-12-6-4-11-5-7-14-15(13(11)10-12)18-9-8-17-14/h4,6,10,14-15,17H,5,7-9H2,1-3H3/t14-,15-/m1/s1
InChIKeyCXKUXEUHOODQAV-HUUCEWRRSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine?
The IUPAC name of (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine (CID 58613157) is (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine.
What is the SMILES notation for (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine?
The canonical SMILES for (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine is CC(C)(C)Oc1ccc2c(c1)[C@H]1OCCN[C@@H]1CC2.
What is the InChIKey of (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine?
The InChIKey is CXKUXEUHOODQAV-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-12-6-4-11-5-7-14-15(13(11)10-12)18-9-8-17-14/h4,6,10,14-15,17H,5,7-9H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine?
(4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine has a molecular weight of 261.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazine is sourced from PubChem (CID 58613157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).