(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium

C18H26NO+ — CID 170933905

IUPAC(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium
SMILES[2H]C1([2H])c2ccccc2[C@@]2(C)[N+](C(C)C)=C(C(C)C)O[C@@]12C
InChIInChI=1S/C18H26NO/c1-12(2)16-19(13(3)4)18(6)15-10-8-7-9-14(15)11-17(18,5)20-16/h7-10,12-13H,11H2,1-6H3/q+1/t17-,18+/m0/s1/i11D2
InChIKeyBDJODRKFDKGWPG-WGHMMKRDSA-N
MW274.42 g/mol
LogP3.72
Rot. Bonds2

About (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium

(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium (PubChem CID 170933905) has the molecular formula C18H26NO+ and a molecular weight of 274.42 g/mol. Its IUPAC name is (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium.

Molecular Properties

Compound Name(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium
PubChem CID170933905
Molecular FormulaC18H26NO+
Molecular Weight274.42 g/mol
Exact Mass274.21
IUPAC Name(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium
SMILES[2H]C1([2H])c2ccccc2[C@@]2(C)[N+](C(C)C)=C(C(C)C)O[C@@]12C
InChIInChI=1S/C18H26NO/c1-12(2)16-19(13(3)4)18(6)15-10-8-7-9-14(15)11-17(18,5)20-16/h7-10,12-13H,11H2,1-6H3/q+1/t17-,18+/m0/s1/i11D2
InChIKeyBDJODRKFDKGWPG-WGHMMKRDSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
CID 170932795
(3aR,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium
CID 176815413
(3aS,8bR)-3-[2,6-di(propan-2-yl)phenyl]-3a,8b-dimethyl-1,2-di(propan-2-yl)-4H-indeno[1,2-d]imidazol-1-ium
CID 176815442
(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium
CID 170935924
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium
CID 176815366
methane;3-methyl-3-propan-2-yl-1,2-dihydroindene
CID 176568609
(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium
CID 176622652
3,3-dimethyl-2-propan-2-yl-1,2-dihydroindene
CID 22975328
3-(1-chloroethyl)-3-methyl-1,2-dihydroindene
CID 175734944
3,3-di(propan-2-yl)-1,2-dihydroindene
CID 22952112
(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 11601398
2,2-dimethyloxirane;naphthalene
CID 175358693

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium?
The IUPAC name of (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) is (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium.
What is the SMILES notation for (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium?
The canonical SMILES for (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium is [2H]C1([2H])c2ccccc2[C@@]2(C)[N+](C(C)C)=C(C(C)C)O[C@@]12C.
What is the InChIKey of (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium?
The InChIKey is BDJODRKFDKGWPG-WGHMMKRDSA-N. The full InChI is InChI=1S/C18H26NO/c1-12(2)16-19(13(3)4)18(6)15-10-8-7-9-14(15)11-17(18,5)20-16/h7-10,12-13H,11H2,1-6H3/q+1/t17-,18+/m0/s1/i11D2.
What are the key properties of (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium?
(3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium has a molecular weight of 274.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-4,4-dideuterio-3a,8b-dimethyl-1,2-di(propan-2-yl)indeno[1,2-d][1,3]oxazol-1-ium is sourced from PubChem (CID 170933905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).