(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium

C17H23NO3 — CID 10379420

IUPAC(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
SMILESCOc1ccc([C@@H]2C(C)=[N+]([O-])O[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO3/c1-12-17(13-8-10-14(20-2)11-9-13)15-6-4-3-5-7-16(15)21-18(12)19/h8-11,15-17H,3-7H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyMRUHEAZYQHJEBO-IKGGRYGDSA-N
MW289.38 g/mol
LogP3.64
Rot. Bonds2

About (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium

(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium (PubChem CID 10379420) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium.

Molecular Properties

Compound Name(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
PubChem CID10379420
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
SMILESCOc1ccc([C@@H]2C(C)=[N+]([O-])O[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO3/c1-12-17(13-8-10-14(20-2)11-9-13)15-6-4-3-5-7-16(15)21-18(12)19/h8-11,15-17H,3-7H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyMRUHEAZYQHJEBO-IKGGRYGDSA-N
XLogP3.64
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium with MolForge

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Related Compounds

2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
CID 12990190
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
6-ethoxy-4-(4-methoxyphenyl)-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
CID 72956818
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
CID 154707853
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
(1R,4aS,8aS)-1,4-dimethyl-3-oxido-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-3-ium
CID 15026585
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
(2R,3R)-2-cyclohexyl-3-(4-methoxyphenyl)oxirane
CID 11207019
(4S,5aS,9aS)-4-(4-methoxyphenyl)-2-methyl-5a,6,7,8,9,9a-hexahydro-4H-thieno[3,2-c]chromene
CID 98683032
3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
CID 135073460

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium?
The IUPAC name of (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium (CID 10379420) is (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium.
What is the SMILES notation for (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium?
The canonical SMILES for (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium is COc1ccc([C@@H]2C(C)=[N+]([O-])O[C@H]3CCCCC[C@H]32)cc1.
What is the InChIKey of (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium?
The InChIKey is MRUHEAZYQHJEBO-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-17(13-8-10-14(20-2)11-9-13)15-6-4-3-5-7-16(15)21-18(12)19/h8-11,15-17H,3-7H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium?
(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium has a molecular weight of 289.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium is sourced from PubChem (CID 10379420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).