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

C12H11Cl2NO2 — CID 10778542

IUPAC(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
SMILESO[C@@H]1CC[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12
InChIInChI=1S/C12H11Cl2NO2/c13-6-2-1-3-7(14)10(6)12-11-8(16)4-5-9(11)17-15-12/h1-3,8-9,11,16H,4-5H2/t8-,9-,11+/m1/s1
InChIKeyQIEWJWIZKCMIQO-KKZNHRDASA-N
MW272.13 g/mol
LogP2.87
Rot. Bonds1

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

(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol (PubChem CID 10778542) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
PubChem CID10778542
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
SMILESO[C@@H]1CC[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12
InChIInChI=1S/C12H11Cl2NO2/c13-6-2-1-3-7(14)10(6)12-11-8(16)4-5-9(11)17-15-12/h1-3,8-9,11,16H,4-5H2/t8-,9-,11+/m1/s1
InChIKeyQIEWJWIZKCMIQO-KKZNHRDASA-N
XLogP2.87
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The IUPAC name of (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol (CID 10778542) is (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol.
What is the SMILES notation for (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The canonical SMILES for (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol is O[C@@H]1CC[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12.
What is the InChIKey of (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The InChIKey is QIEWJWIZKCMIQO-KKZNHRDASA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c13-6-2-1-3-7(14)10(6)12-11-8(16)4-5-9(11)17-15-12/h1-3,8-9,11,16H,4-5H2/t8-,9-,11+/m1/s1.
What are the key properties of (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol has a molecular weight of 272.13 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol is sourced from PubChem (CID 10778542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).