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

C12H9Cl2NO3 — CID 12014536

IUPAC(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1C[C@@H](O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]12
InChIInChI=1S/C12H9Cl2NO3/c13-5-2-1-3-6(14)9(5)11-10-7(16)4-8(17)12(10)18-15-11/h1-3,8,10,12,17H,4H2/t8-,10+,12+/m1/s1
InChIKeyOPNBBESZLXLYLE-QRTLGDNMSA-N
MW286.11 g/mol
LogP2.05
Rot. Bonds1

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

(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (PubChem CID 12014536) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
PubChem CID12014536
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
SMILESO=C1C[C@@H](O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]12
InChIInChI=1S/C12H9Cl2NO3/c13-5-2-1-3-6(14)9(5)11-10-7(16)4-8(17)12(10)18-15-11/h1-3,8,10,12,17H,4H2/t8-,10+,12+/m1/s1
InChIKeyOPNBBESZLXLYLE-QRTLGDNMSA-N
XLogP2.05
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one with MolForge

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Related Compounds

(3Ars,6asr)-3-(2,6-dichlorophenyl)-6-methoxy-3a,6a-dihydrocyclopenta[d]isoxazol-4-one
CID 5246375
Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Vwfmxrafgzgtqh-lfnppyntsa-
CID 10564962
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
Opnbbeszlxlyle-mkplzmmcsa-
CID 10613171
(3aS,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 10685736
Qecraiazshtuig-kgylqxtdsa-
CID 10730428
Opnbbeszlxlyle-hluhbdaqsa-
CID 10731903
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
Vwfmxrafgzgtqh-yqgzdwkcsa-
CID 10802957
Fssqrvbcjmllfr-vhdgcequsa-
CID 10831137
Oczyqgaarkyqjv-kgylqxtdsa-
CID 10851732

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one (CID 12014536) is (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one.
What is the SMILES notation for (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is O=C1C[C@@H](O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
The InChIKey is OPNBBESZLXLYLE-QRTLGDNMSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c13-5-2-1-3-6(14)9(5)11-10-7(16)4-8(17)12(10)18-15-11/h1-3,8,10,12,17H,4H2/t8-,10+,12+/m1/s1.
What are the key properties of (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one?
(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one has a molecular weight of 286.11 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one is sourced from PubChem (CID 12014536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).