(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium

C17H24NO+ — CID 170935924

IUPAC(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium
SMILES[2H]C1([2H])C[C@H]2OC(C(C)C)=[N+](C(C)C)[C@@]2([2H])c2ccccc21
InChIInChI=1S/C17H24NO/c1-11(2)17-18(12(3)4)16-14-8-6-5-7-13(14)9-10-15(16)19-17/h5-8,11-12,15-16H,9-10H2,1-4H3/q+1/t15-,16+/m1/s1/i9D2,16D
InChIKeyXWWYGKMJRNXSJP-XHCCPIGNSA-N
MW261.40 g/mol
LogP3.55
Rot. Bonds2

About (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium

(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium (PubChem CID 170935924) has the molecular formula C17H24NO+ and a molecular weight of 261.40 g/mol. Its IUPAC name is (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium.

Molecular Properties

Compound Name(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium
PubChem CID170935924
Molecular FormulaC17H24NO+
Molecular Weight261.40 g/mol
Exact Mass261.20
IUPAC Name(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium
SMILES[2H]C1([2H])C[C@H]2OC(C(C)C)=[N+](C(C)C)[C@@]2([2H])c2ccccc21
InChIInChI=1S/C17H24NO/c1-11(2)17-18(12(3)4)16-14-8-6-5-7-13(14)9-10-15(16)19-17/h5-8,11-12,15-16H,9-10H2,1-4H3/q+1/t15-,16+/m1/s1/i9D2,16D
InChIKeyXWWYGKMJRNXSJP-XHCCPIGNSA-N
XLogP3.55
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.40
LogP ≤ 53.55
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,9aR)-4,4-dideuterio-3a-methyl-2,3-di(propan-2-yl)-9,9a-dihydrobenzo[f][1,3]benzoxazol-3-ium
CID 176815413
(4R,5S)-4-methyl-5-phenyl-2,3-di(propan-2-yl)-4,5-dihydro-1,3-oxazol-3-ium
CID 170933131
(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
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
(3aR,8bS)-3a,8b-dimethyl-2,3-di(propan-2-yl)-4H-indeno[2,1-d][1,3]oxazol-3-ium
CID 170932795
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404693
1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 23332534
1,3-bis(1-deuteriocyclohexyl)-2-propan-2-ylbenzene
CID 164779049
3-methyl-3-phenyl-1,4-dihydroisochromen-1-ol
CID 10728752
(1R,2S)-2-methoxy-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 118421434
CID 11170996
CID 11170996
5,7-dimethyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium?
The IUPAC name of (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium (CID 170935924) is (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium.
What is the SMILES notation for (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium?
The canonical SMILES for (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium is [2H]C1([2H])C[C@H]2OC(C(C)C)=[N+](C(C)C)[C@@]2([2H])c2ccccc21.
What is the InChIKey of (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium?
The InChIKey is XWWYGKMJRNXSJP-XHCCPIGNSA-N. The full InChI is InChI=1S/C17H24NO/c1-11(2)17-18(12(3)4)16-14-8-6-5-7-13(14)9-10-15(16)19-17/h5-8,11-12,15-16H,9-10H2,1-4H3/q+1/t15-,16+/m1/s1/i9D2,16D.
What are the key properties of (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium?
(3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium has a molecular weight of 261.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-5,5,9b-trideuterio-1,2-di(propan-2-yl)-3a,4-dihydrobenzo[e][1,3]benzoxazol-1-ium is sourced from PubChem (CID 170935924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).