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

C13H11Cl2NO3 — CID 101080982

IUPAC(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESC[C@]1(O)CC(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21
InChIInChI=1S/C13H11Cl2NO3/c1-13(18)5-8(17)10-11(16-19-12(10)13)9-6(14)3-2-4-7(9)15/h2-4,10,12,18H,5H2,1H3/t10-,12+,13-/m0/s1
InChIKeyOCZYQGAARKYQJV-UHTWSYAYSA-N
MW300.14 g/mol
LogP2.44
Rot. Bonds1

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

(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (PubChem CID 101080982) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
PubChem CID101080982
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Name(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
SMILESC[C@]1(O)CC(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21
InChIInChI=1S/C13H11Cl2NO3/c1-13(18)5-8(17)10-11(16-19-12(10)13)9-6(14)3-2-4-7(9)15/h2-4,10,12,18H,5H2,1H3/t10-,12+,13-/m0/s1
InChIKeyOCZYQGAARKYQJV-UHTWSYAYSA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one (CID 101080982) is (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is C[C@]1(O)CC(=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@H]21.
What is the InChIKey of (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
The InChIKey is OCZYQGAARKYQJV-UHTWSYAYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-13(18)5-8(17)10-11(16-19-12(10)13)9-6(14)3-2-4-7(9)15/h2-4,10,12,18H,5H2,1H3/t10-,12+,13-/m0/s1.
What are the key properties of (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one?
(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-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 (3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 101080982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).