(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium

C13H13NO2 — CID 102388817

IUPAC(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium
SMILES[O-][N+]1=C[C@@H](c2ccccc2)[C@H]2C=CC[C@H]2O1
InChIInChI=1S/C13H13NO2/c15-14-9-12(10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-7,9,11-13H,8H2/t11-,12+,13-/m1/s1
InChIKeyFBGACVOIKPKCQI-FRRDWIJNSA-N
MW215.25 g/mol
LogP2.24
Rot. Bonds1

About (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium

(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium (PubChem CID 102388817) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium.

Molecular Properties

Compound Name(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium
PubChem CID102388817
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium
SMILES[O-][N+]1=C[C@@H](c2ccccc2)[C@H]2C=CC[C@H]2O1
InChIInChI=1S/C13H13NO2/c15-14-9-12(10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-7,9,11-13H,8H2/t11-,12+,13-/m1/s1
InChIKeyFBGACVOIKPKCQI-FRRDWIJNSA-N
XLogP2.24
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium?
The IUPAC name of (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium (CID 102388817) is (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium.
What is the SMILES notation for (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium?
The canonical SMILES for (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium is [O-][N+]1=C[C@@H](c2ccccc2)[C@H]2C=CC[C@H]2O1.
What is the InChIKey of (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium?
The InChIKey is FBGACVOIKPKCQI-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H13NO2/c15-14-9-12(10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-7,9,11-13H,8H2/t11-,12+,13-/m1/s1.
What are the key properties of (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium?
(4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium has a molecular weight of 215.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-2-oxido-4-phenyl-4,4a,7,7a-tetrahydrocyclopenta[e]oxazin-2-ium is sourced from PubChem (CID 102388817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).