(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium

C14H20NO+ — CID 166441566

IUPAC(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium
SMILESc1ccc([C@@]23CCCC[C@@H]2[NH2+]CCO3)cc1
InChIInChI=1S/C14H19NO/c1-2-6-12(7-3-1)14-9-5-4-8-13(14)15-10-11-16-14/h1-3,6-7,13,15H,4-5,8-11H2/p+1/t13-,14-/m0/s1
InChIKeyWUQAXWFHUPEDCH-KBPBESRZSA-O
MW218.32 g/mol
LogP1.42
Rot. Bonds1

About (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium

(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium (PubChem CID 166441566) has the molecular formula C14H20NO+ and a molecular weight of 218.32 g/mol. Its IUPAC name is (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium
PubChem CID166441566
Molecular FormulaC14H20NO+
Molecular Weight218.32 g/mol
Exact Mass218.15
IUPAC Name(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium
SMILESc1ccc([C@@]23CCCC[C@@H]2[NH2+]CCO3)cc1
InChIInChI=1S/C14H19NO/c1-2-6-12(7-3-1)14-9-5-4-8-13(14)15-10-11-16-14/h1-3,6-7,13,15H,4-5,8-11H2/p+1/t13-,14-/m0/s1
InChIKeyWUQAXWFHUPEDCH-KBPBESRZSA-O
XLogP1.42
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium with MolForge

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Related Compounds

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(4aR,8aS)-4-methyl-8a-phenyl-5,6,7,8-tetrahydro-4aH-benzo[b][1,4]oxazin-3-one
CID 56843574
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(1R,14R)-1,14-diphenyl-2,6,9,13-tetraoxabicyclo[12.4.0]octadecane
CID 15361394
(6S)-8,8-diphenyl-1,7-dioxaspiro[5.6]dodecane
CID 102454041
trimethyl-(6-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl)silane
CID 12510725
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CID 582374
(2-phenyloxan-2-yl)silane
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1,4-dioxaspiro[4.5]decan-8-ylmethyl-iodo-triphenyl-λ5-phosphane
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium?
The IUPAC name of (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium (CID 166441566) is (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium.
What is the SMILES notation for (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium?
The canonical SMILES for (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium is c1ccc([C@@]23CCCC[C@@H]2[NH2+]CCO3)cc1.
What is the InChIKey of (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium?
The InChIKey is WUQAXWFHUPEDCH-KBPBESRZSA-O. The full InChI is InChI=1S/C14H19NO/c1-2-6-12(7-3-1)14-9-5-4-8-13(14)15-10-11-16-14/h1-3,6-7,13,15H,4-5,8-11H2/p+1/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium?
(4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium has a molecular weight of 218.32 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-phenyl-2,3,4,4a,5,6,7,8-octahydrobenzo[b][1,4]oxazin-4-ium is sourced from PubChem (CID 166441566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).