[(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane

C16H25NO3 — CID 143917280

IUPAC[(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane
SMILESCC.COc1cccc2c1C[C@H]1OC(CO)CNC1C2
InChIInChI=1S/C14H19NO3.C2H6/c1-17-13-4-2-3-9-5-12-14(6-11(9)13)18-10(8-16)7-15-12;1-2/h2-4,10,12,14-16H,5-8H2,1H3;1-2H3/t10?,12?,14-;/m1./s1
InChIKeyFXVRDGCRUVZHAY-XSQZMJFISA-N
MW279.38 g/mol
LogP1.54
Rot. Bonds2

About [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane

[(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane (PubChem CID 143917280) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane.

Molecular Properties

Compound Name[(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane
PubChem CID143917280
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name[(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane
SMILESCC.COc1cccc2c1C[C@H]1OC(CO)CNC1C2
InChIInChI=1S/C14H19NO3.C2H6/c1-17-13-4-2-3-9-5-12-14(6-11(9)13)18-10(8-16)7-15-12;1-2/h2-4,10,12,14-16H,5-8H2,1H3;1-2H3/t10?,12?,14-;/m1./s1
InChIKeyFXVRDGCRUVZHAY-XSQZMJFISA-N
XLogP1.54
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane with MolForge

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Related Compounds

(4aS,10aS)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride
CID 67005538
(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride
CID 67075620
(Z)-[(4aR,10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-2-ylidene]methanol
CID 148582812
(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine
CID 15131076
6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline-3-carboxylic acid
CID 151812922
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
CID 11030912
(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
CID 54561720
(4aS,10aS)-9-methoxy-4-methyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 44553780
[(2S)-4-methoxy-2,3-dihydro-1H-indol-2-yl]methanol
CID 130665549
(5-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
CID 15933736
(4aS,10aS)-6-methoxy-4a,5,10,10a-tetrahydro-4H-benzo[g][1,4]benzoxazin-3-one
CID 70435411

Frequently Asked Questions

What is the IUPAC name of [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane?
The IUPAC name of [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane (CID 143917280) is [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane.
What is the SMILES notation for [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane?
The canonical SMILES for [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane is CC.COc1cccc2c1C[C@H]1OC(CO)CNC1C2.
What is the InChIKey of [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane?
The InChIKey is FXVRDGCRUVZHAY-XSQZMJFISA-N. The full InChI is InChI=1S/C14H19NO3.C2H6/c1-17-13-4-2-3-9-5-12-14(6-11(9)13)18-10(8-16)7-15-12;1-2/h2-4,10,12,14-16H,5-8H2,1H3;1-2H3/t10?,12?,14-;/m1./s1.
What are the key properties of [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane?
[(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane has a molecular weight of 279.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10aR)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazin-2-yl]methanol;ethane is sourced from PubChem (CID 143917280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).