(3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole

C12H11Cl2NO2 — CID 100938993

IUPAC(3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole
SMILESC[C@@H]1ON=C2[C@@H](c3ccc(Cl)cc3Cl)OC[C@@H]21
InChIInChI=1S/C12H11Cl2NO2/c1-6-9-5-16-12(11(9)15-17-6)8-3-2-7(13)4-10(8)14/h2-4,6,9,12H,5H2,1H3/t6-,9+,12+/m0/s1
InChIKeyUOYOOXGJHIOLHS-PNLAZUSQSA-N
MW272.13 g/mol
LogP3.46
Rot. Bonds1

About (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole

(3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole (PubChem CID 100938993) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole
PubChem CID100938993
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name(3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole
SMILESC[C@@H]1ON=C2[C@@H](c3ccc(Cl)cc3Cl)OC[C@@H]21
InChIInChI=1S/C12H11Cl2NO2/c1-6-9-5-16-12(11(9)15-17-6)8-3-2-7(13)4-10(8)14/h2-4,6,9,12H,5H2,1H3/t6-,9+,12+/m0/s1
InChIKeyUOYOOXGJHIOLHS-PNLAZUSQSA-N
XLogP3.46
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole?
The IUPAC name of (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole (CID 100938993) is (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole.
What is the SMILES notation for (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole?
The canonical SMILES for (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole is C[C@@H]1ON=C2[C@@H](c3ccc(Cl)cc3Cl)OC[C@@H]21.
What is the InChIKey of (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole?
The InChIKey is UOYOOXGJHIOLHS-PNLAZUSQSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-6-9-5-16-12(11(9)15-17-6)8-3-2-7(13)4-10(8)14/h2-4,6,9,12H,5H2,1H3/t6-,9+,12+/m0/s1.
What are the key properties of (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole?
(3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole has a molecular weight of 272.13 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R)-6-(2,4-dichlorophenyl)-3-methyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole is sourced from PubChem (CID 100938993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).