(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium

C18H26NO+ — CID 176815413

IUPAC(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium
SMILES[2H]C1([2H])c2ccccc2C[C@H]2OC(C(C)C)=[N+](C(C)C)[C@@]21C
InChIInChI=1S/C18H26NO/c1-12(2)17-19(13(3)4)18(5)11-15-9-7-6-8-14(15)10-16(18)20-17/h6-9,12-13,16H,10-11H2,1-5H3/q+1/t16-,18-/m1/s1/i11D2
InChIKeyXAPKBMXZDKSMAP-KLTQHNOQSA-N
MW274.42 g/mol
LogP3.42
Rot. Bonds2

About (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium

(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium (PubChem CID 176815413) has the molecular formula C18H26NO+ and a molecular weight of 274.42 g/mol. Its IUPAC name is (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium.

Molecular Properties

Compound Name(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium
PubChem CID176815413
Molecular FormulaC18H26NO+
Molecular Weight274.42 g/mol
Exact Mass274.21
IUPAC Name(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium
SMILES[2H]C1([2H])c2ccccc2C[C@H]2OC(C(C)C)=[N+](C(C)C)[C@@]21C
InChIInChI=1S/C18H26NO/c1-12(2)17-19(13(3)4)18(5)11-15-9-7-6-8-14(15)10-16(18)20-17/h6-9,12-13,16H,10-11H2,1-5H3/q+1/t16-,18-/m1/s1/i11D2
InChIKeyXAPKBMXZDKSMAP-KLTQHNOQSA-N
XLogP3.42
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium with MolForge

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Related Compounds

(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium
CID 170933905
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
CID 170932795
(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium
CID 170935924
2-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1-benzofuran
CID 151112677
(3R)-3-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59084899
2,3-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 23532958
(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium
CID 170933131
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol
CID 15831265
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[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene
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CID 130319433

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium?
The IUPAC name of (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium (CID 176815413) is (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium.
What is the SMILES notation for (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium?
The canonical SMILES for (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium is [2H]C1([2H])c2ccccc2C[C@H]2OC(C(C)C)=[N+](C(C)C)[C@@]21C.
What is the InChIKey of (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium?
The InChIKey is XAPKBMXZDKSMAP-KLTQHNOQSA-N. The full InChI is InChI=1S/C18H26NO/c1-12(2)17-19(13(3)4)18(5)11-15-9-7-6-8-14(15)10-16(18)20-17/h6-9,12-13,16H,10-11H2,1-5H3/q+1/t16-,18-/m1/s1/i11D2.
What are the key properties of (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium?
(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium has a molecular weight of 274.42 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium is sourced from PubChem (CID 176815413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).