[(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate

C17H17Cl2NO5 — CID 101081008

IUPAC[(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]21
InChIInChI=1S/C17H17Cl2NO5/c1-8(21)23-12-7-17(3,24-9(2)22)16-14(12)15(20-25-16)13-10(18)5-4-6-11(13)19/h4-6,12,14,16H,7H2,1-3H3/t12-,14+,16-,17+/m1/s1
InChIKeyVMLNILRVBUMXTJ-UOJCXKCYSA-N
MW386.23 g/mol
LogP3.37
Rot. Bonds3

About [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate

[(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate (PubChem CID 101081008) has the molecular formula C17H17Cl2NO5 and a molecular weight of 386.23 g/mol. Its IUPAC name is [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
PubChem CID101081008
Molecular FormulaC17H17Cl2NO5
Molecular Weight386.23 g/mol
Exact Mass385.05
IUPAC Name[(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]21
InChIInChI=1S/C17H17Cl2NO5/c1-8(21)23-12-7-17(3,24-9(2)22)16-14(12)15(20-25-16)13-10(18)5-4-6-11(13)19/h4-6,12,14,16H,7H2,1-3H3/t12-,14+,16-,17+/m1/s1
InChIKeyVMLNILRVBUMXTJ-UOJCXKCYSA-N
XLogP3.37
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate with MolForge

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Related Compounds

Hkmizhgvknyejo-zkyqvnsysa-
CID 10496486
Fssqrvbcjmllfr-snprpxqtsa-
CID 10593366
(3aS,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 10685736
Ysqwnmyxbhbhpm-wazazemksa-
CID 10712445
Vmlnilrvbumxtj-jsqndzktsa-
CID 10762708
Fssqrvbcjmllfr-vhdgcequsa-
CID 10831137
Vbnzkvaypufhgk-hmhpogmrsa-
CID 12037570
(3aS,4R,6S,6aS)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 10542368
[(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate
CID 10711337
(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-6-methyl-4-prop-2-enyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazole-4,6-diol
CID 11772228
[(3aS,6R,6aR)-3-(2,6-dichlorophenyl)-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-yl] acetate
CID 12014537
[(3aR,4S,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate
CID 101080993

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The IUPAC name of [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate (CID 101081008) is [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The canonical SMILES for [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate is CC(=O)O[C@@H]1C[C@](C)(OC(C)=O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]21.
What is the InChIKey of [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
The InChIKey is VMLNILRVBUMXTJ-UOJCXKCYSA-N. The full InChI is InChI=1S/C17H17Cl2NO5/c1-8(21)23-12-7-17(3,24-9(2)22)16-14(12)15(20-25-16)13-10(18)5-4-6-11(13)19/h4-6,12,14,16H,7H2,1-3H3/t12-,14+,16-,17+/m1/s1.
What are the key properties of [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate?
[(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate has a molecular weight of 386.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aR)-6-acetyloxy-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-yl] acetate is sourced from PubChem (CID 101081008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).