[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate

C15H15Cl2NO4 — CID 101080993

IUPAC[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@](C)(O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]12
InChIInChI=1S/C15H15Cl2NO4/c1-7(19)21-10-6-15(2,20)14-12(10)13(18-22-14)11-8(16)4-3-5-9(11)17/h3-5,10,12,14,20H,6H2,1-2H3/t10-,12-,14+,15-/m0/s1
InChIKeyYSQWNMYXBHBHPM-FATJJJSSSA-N
MW344.19 g/mol
LogP2.80
Rot. Bonds2

About [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate

[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate (PubChem CID 101080993) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
PubChem CID101080993
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
SMILESCC(=O)O[C@H]1C[C@](C)(O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]12
InChIInChI=1S/C15H15Cl2NO4/c1-7(19)21-10-6-15(2,20)14-12(10)13(18-22-14)11-8(16)4-3-5-9(11)17/h3-5,10,12,14,20H,6H2,1-2H3/t10-,12-,14+,15-/m0/s1
InChIKeyYSQWNMYXBHBHPM-FATJJJSSSA-N
XLogP2.80
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The IUPAC name of [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate (CID 101080993) is [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate is CC(=O)O[C@H]1C[C@](C)(O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]12.
What is the InChIKey of [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The InChIKey is YSQWNMYXBHBHPM-FATJJJSSSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c1-7(19)21-10-6-15(2,20)14-12(10)13(18-22-14)11-8(16)4-3-5-9(11)17/h3-5,10,12,14,20H,6H2,1-2H3/t10-,12-,14+,15-/m0/s1.
What are the key properties of [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate has a molecular weight of 344.19 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate is sourced from PubChem (CID 101080993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).