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

C12H11Cl2NO2 — CID 101081007

IUPAC(3aR,4S,6aS)-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]21
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+/m0/s1
InChIKeyQIEWJWIZKCMIQO-ATZCPNFKSA-N
MW272.13 g/mol
LogP2.87
Rot. Bonds1

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

(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol (PubChem CID 101081007) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
PubChem CID101081007
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name(3aR,4S,6aS)-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]21
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+/m0/s1
InChIKeyQIEWJWIZKCMIQO-ATZCPNFKSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 10778542
(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 101080999
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 10731903
(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
CID 11221170
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
CID 102516858
(4S,5R)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
CID 102516856
(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
CID 101080982
4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
CID 102453481
(3aS,8aS)-3-(4-chlorophenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole
CID 7056305
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole
CID 102516847
12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene
CID 102214492
4-[3-(2,6-dichlorophenyl)-4-methylidene-1,2-oxazol-5-yl]morpholine
CID 12647744

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The IUPAC name of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol (CID 101081007) is (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol.
What is the SMILES notation for (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The canonical SMILES for (3aR,4S,6aS)-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]21.
What is the InChIKey of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
The InChIKey is QIEWJWIZKCMIQO-ATZCPNFKSA-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+/m0/s1.
What are the key properties of (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol?
(3aR,4S,6aS)-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 (3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol is sourced from PubChem (CID 101081007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).