(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one

C13H11Cl2NO3 — CID 11185660

IUPAC(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one
SMILESC[C@]1(O)CC(=O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]21
InChIInChI=1S/C13H11Cl2NO3/c1-13(18)5-8(17)12-10(13)11(16-19-12)9-6(14)3-2-4-7(9)15/h2-4,10,12,18H,5H2,1H3/t10-,12-,13+/m1/s1
InChIKeyGHJGRBKKNHETKE-RTXFEEFZSA-N
MW300.14 g/mol
LogP2.44
Rot. Bonds1

About (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one

(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one (PubChem CID 11185660) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one
PubChem CID11185660
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Name(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one
SMILESC[C@]1(O)CC(=O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]21
InChIInChI=1S/C13H11Cl2NO3/c1-13(18)5-8(17)12-10(13)11(16-19-12)9-6(14)3-2-4-7(9)15/h2-4,10,12,18H,5H2,1H3/t10-,12-,13+/m1/s1
InChIKeyGHJGRBKKNHETKE-RTXFEEFZSA-N
XLogP2.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
CID 127041689
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732
Oczyqgaarkyqjv-wxhsdqcusa-
CID 12037565
Yndaulseyacqqw-kolcdficsa-
CID 12037574
Ywnkmgujlohsos-inwyiafrsa-
CID 21633393
3-(2,6-Dichlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 68314767
3-(2,6-Dichlorophenyl)-4-hydroxy-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11208358
(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 12014536

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one?
The IUPAC name of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one (CID 11185660) is (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one.
What is the SMILES notation for (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one?
The canonical SMILES for (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one is C[C@]1(O)CC(=O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]21.
What is the InChIKey of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one?
The InChIKey is GHJGRBKKNHETKE-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-13(18)5-8(17)12-10(13)11(16-19-12)9-6(14)3-2-4-7(9)15/h2-4,10,12,18H,5H2,1H3/t10-,12-,13+/m1/s1.
What are the key properties of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one?
(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one has a molecular weight of 300.14 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4-hydroxy-4-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-6-one is sourced from PubChem (CID 11185660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).