(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one

C11H14Cl3NO2 — CID 24853842

IUPAC(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one
SMILESO=C1O[C@@H](C(Cl)(Cl)Cl)N2[C@@H]1C[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C11H14Cl3NO2/c12-11(13,14)10-15-7-4-2-1-3-6(7)5-8(15)9(16)17-10/h6-8,10H,1-5H2/t6-,7-,8+,10-/m0/s1
InChIKeySQHZEEQEGONACN-OORONAJNSA-N
MW298.60 g/mol
LogP2.87
Rot. Bonds

About (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one

(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one (PubChem CID 24853842) has the molecular formula C11H14Cl3NO2 and a molecular weight of 298.60 g/mol. Its IUPAC name is (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one.

Molecular Properties

Compound Name(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one
PubChem CID24853842
Molecular FormulaC11H14Cl3NO2
Molecular Weight298.60 g/mol
Exact Mass297.01
IUPAC Name(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one
SMILESO=C1O[C@@H](C(Cl)(Cl)Cl)N2[C@@H]1C[C@@H]1CCCC[C@@H]12
InChIInChI=1S/C11H14Cl3NO2/c12-11(13,14)10-15-7-4-2-1-3-6(7)5-8(15)9(16)17-10/h6-8,10H,1-5H2/t6-,7-,8+,10-/m0/s1
InChIKeySQHZEEQEGONACN-OORONAJNSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.60
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one?
The IUPAC name of (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one (CID 24853842) is (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one.
What is the SMILES notation for (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one?
The canonical SMILES for (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one is O=C1O[C@@H](C(Cl)(Cl)Cl)N2[C@@H]1C[C@@H]1CCCC[C@@H]12.
What is the InChIKey of (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one?
The InChIKey is SQHZEEQEGONACN-OORONAJNSA-N. The full InChI is InChI=1S/C11H14Cl3NO2/c12-11(13,14)10-15-7-4-2-1-3-6(7)5-8(15)9(16)17-10/h6-8,10H,1-5H2/t6-,7-,8+,10-/m0/s1.
What are the key properties of (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one?
(1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one has a molecular weight of 298.60 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4aS,8aS)-1-(trichloromethyl)-3a,4,4a,5,6,7,8,8a-octahydro-1H-[1,3]oxazolo[3,4-a]indol-3-one is sourced from PubChem (CID 24853842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).