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

C13H13Cl2NO2 — CID 10334159

IUPAC(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
SMILESC[C@@]1(O)CC[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C13H13Cl2NO2/c1-13(17)6-5-7-11(16-18-12(7)13)10-8(14)3-2-4-9(10)15/h2-4,7,12,17H,5-6H2,1H3/t7-,12+,13-/m1/s1
InChIKeyJADPJVVJBNRSHH-HYJLZEBJSA-N
MW286.16 g/mol
LogP3.26
Rot. Bonds1

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

(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol (PubChem CID 10334159) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
PubChem CID10334159
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
SMILESC[C@@]1(O)CC[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21
InChIInChI=1S/C13H13Cl2NO2/c1-13(17)6-5-7-11(16-18-12(7)13)10-8(14)3-2-4-9(10)15/h2-4,7,12,17H,5-6H2,1H3/t7-,12+,13-/m1/s1
InChIKeyJADPJVVJBNRSHH-HYJLZEBJSA-N
XLogP3.26
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The IUPAC name of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol (CID 10334159) is (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol.
What is the SMILES notation for (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The canonical SMILES for (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol is C[C@@]1(O)CC[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]21.
What is the InChIKey of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The InChIKey is JADPJVVJBNRSHH-HYJLZEBJSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-13(17)6-5-7-11(16-18-12(7)13)10-8(14)3-2-4-9(10)15/h2-4,7,12,17H,5-6H2,1H3/t7-,12+,13-/m1/s1.
What are the key properties of (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol has a molecular weight of 286.16 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol is sourced from PubChem (CID 10334159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).