(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium

C18H26NO+ — CID 170932795

IUPAC(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
SMILESCC(C)C1=[N+](C(C)C)[C@]2(C)Cc3ccccc3[C@]2(C)O1
InChIInChI=1S/C18H26NO/c1-12(2)16-19(13(3)4)17(5)11-14-9-7-8-10-15(14)18(17,6)20-16/h7-10,12-13H,11H2,1-6H3/q+1/t17-,18+/m1/s1
InChIKeyCCJKBWVSAVJBEB-MSOLQXFVSA-N
MW272.41 g/mol
LogP3.72
Rot. Bonds2

About (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium

(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium (PubChem CID 170932795) has the molecular formula C18H26NO+ and a molecular weight of 272.41 g/mol. Its IUPAC name is (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium.

Molecular Properties

Compound Name(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
PubChem CID170932795
Molecular FormulaC18H26NO+
Molecular Weight272.41 g/mol
Exact Mass272.20
IUPAC Name(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
SMILESCC(C)C1=[N+](C(C)C)[C@]2(C)Cc3ccccc3[C@]2(C)O1
InChIInChI=1S/C18H26NO/c1-12(2)16-19(13(3)4)17(5)11-14-9-7-8-10-15(14)18(17,6)20-16/h7-10,12-13H,11H2,1-6H3/q+1/t17-,18+/m1/s1
InChIKeyCCJKBWVSAVJBEB-MSOLQXFVSA-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 ≤ 500272.41
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

(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)-1-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-3-ium
CID 176815366
(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
(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 11601398
6,6,8,8-tetramethyl-7,9-dihydro-5H-benzo[7]annulene
CID 23270637
7-ethenyl-7-methylbicyclo[4.2.0]octa-1,3,5-triene
CID 2753008
7-methyl-7-(trifluoromethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 178118507
(1R,2S)-2-methyl-1,2-diphenyl-3H-inden-1-amine
CID 67388625
methane;3-methyl-3-propan-2-yl-1,2-dihydroindene
CID 176568609
(7-methyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine;hydrochloride
CID 167717873
(9bS)-3,3-dimethyl-9b-phenyl-2-propan-2-yl-5H-benzo[e]isoindol-2-ium
CID 176622652

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium?
The IUPAC name of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium (CID 170932795) is (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium.
What is the SMILES notation for (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium?
The canonical SMILES for (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium is CC(C)C1=[N+](C(C)C)[C@]2(C)Cc3ccccc3[C@]2(C)O1.
What is the InChIKey of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium?
The InChIKey is CCJKBWVSAVJBEB-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H26NO/c1-12(2)16-19(13(3)4)17(5)11-14-9-7-8-10-15(14)18(17,6)20-16/h7-10,12-13H,11H2,1-6H3/q+1/t17-,18+/m1/s1.
What are the key properties of (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium?
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium has a molecular weight of 272.41 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 (3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium is sourced from PubChem (CID 170932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).