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

C15H15Cl2NO4 — CID 10712445

IUPAC[(3aS,4R,6R,6aS)-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-/m1/s1
InChIKeyYSQWNMYXBHBHPM-WAZAZEMKSA-N
MW344.19 g/mol
LogP2.80
Rot. Bonds2

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

[(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate (PubChem CID 10712445) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
PubChem CID10712445
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name[(3aS,4R,6R,6aS)-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-/m1/s1
InChIKeyYSQWNMYXBHBHPM-WAZAZEMKSA-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 [(3aS,4R,6R,6aS)-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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Related Compounds

(3aSR, 4SR, 6aSR, 6RS)-3-(2,6-dichlorophenyl)-6-methyl-4-methylcarbonyloxy-5, 6-dihydro-4H cyclopenta [d][1,2] oxazol-6-yl acetate
CID 101081008
Dumzzysucmkwea-julqrohosa-
CID 10563784
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
(3aS,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 10685736
Vmlnilrvbumxtj-jsqndzktsa-
CID 10762708
Fssqrvbcjmllfr-vhdgcequsa-
CID 10831137
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732
Oczyqgaarkyqjv-wxhsdqcusa-
CID 12037565
Vbnzkvaypufhgk-hmhpogmrsa-
CID 12037570
Dumzzysucmkwea-vcdkrkbesa-
CID 12037571
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
CID 10334159
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-ethyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
CID 10380028

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The IUPAC name of [(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate (CID 10712445) is [(3aS,4R,6R,6aS)-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 [(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,6R,6aS)-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 [(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The InChIKey is YSQWNMYXBHBHPM-WAZAZEMKSA-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-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
[(3aS,4R,6R,6aS)-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 [(3aS,4R,6R,6aS)-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 10712445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).