3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole

C13H15Cl4NO3 — CID 10199444

IUPAC3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](C1=NOCC1)[C@H]2C
InChIInChI=1S/C13H15Cl4NO3/c1-6-8(7-4-5-21-18-7)12(17)10(15)9(14)11(6,16)13(12,19-2)20-3/h6,8H,4-5H2,1-3H3/t6-,8-,11?,12?/m1/s1
InChIKeyIWNVRCMCCWGKKW-KGVMDAKLSA-N
MW375.08 g/mol
LogP3.68
Rot. Bonds3

About 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole

3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole (PubChem CID 10199444) has the molecular formula C13H15Cl4NO3 and a molecular weight of 375.08 g/mol. Its IUPAC name is 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole
PubChem CID10199444
Molecular FormulaC13H15Cl4NO3
Molecular Weight375.08 g/mol
Exact Mass372.98
IUPAC Name3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](C1=NOCC1)[C@H]2C
InChIInChI=1S/C13H15Cl4NO3/c1-6-8(7-4-5-21-18-7)12(17)10(15)9(14)11(6,16)13(12,19-2)20-3/h6,8H,4-5H2,1-3H3/t6-,8-,11?,12?/m1/s1
InChIKeyIWNVRCMCCWGKKW-KGVMDAKLSA-N
XLogP3.68
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.08
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole (CID 10199444) is 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](C1=NOCC1)[C@H]2C.
What is the InChIKey of 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is IWNVRCMCCWGKKW-KGVMDAKLSA-N. The full InChI is InChI=1S/C13H15Cl4NO3/c1-6-8(7-4-5-21-18-7)12(17)10(15)9(14)11(6,16)13(12,19-2)20-3/h6,8H,4-5H2,1-3H3/t6-,8-,11?,12?/m1/s1.
What are the key properties of 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole?
3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 375.08 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10199444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).