[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate

C16H20Cl2O8 — CID 91526415

IUPAC[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
SMILESCC(=O)O[C@@H]1C2[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@H](Cl)[C@H]2Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20Cl2O8/c1-5(19)23-13-9-11(17)12(18)10(14(13)24-6(2)20)16(26-8(4)22)15(9)25-7(3)21/h9-16H,1-4H3/t9?,10?,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyBIJLZWUZTXDGQR-UYTRYQOYSA-N
MW411.23 g/mol
LogP1.19
Rot. Bonds4

About [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate

[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate (PubChem CID 91526415) has the molecular formula C16H20Cl2O8 and a molecular weight of 411.23 g/mol. Its IUPAC name is [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
PubChem CID91526415
Molecular FormulaC16H20Cl2O8
Molecular Weight411.23 g/mol
Exact Mass410.05
IUPAC Name[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
SMILESCC(=O)O[C@@H]1C2[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@H](Cl)[C@H]2Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C16H20Cl2O8/c1-5(19)23-13-9-11(17)12(18)10(14(13)24-6(2)20)16(26-8(4)22)15(9)25-7(3)21/h9-16H,1-4H3/t9?,10?,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyBIJLZWUZTXDGQR-UYTRYQOYSA-N
XLogP1.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate?
The IUPAC name of [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate (CID 91526415) is [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate.
What is the SMILES notation for [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate?
The canonical SMILES for [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate is CC(=O)O[C@@H]1C2[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@H](Cl)[C@H]2Cl)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate?
The InChIKey is BIJLZWUZTXDGQR-UYTRYQOYSA-N. The full InChI is InChI=1S/C16H20Cl2O8/c1-5(19)23-13-9-11(17)12(18)10(14(13)24-6(2)20)16(26-8(4)22)15(9)25-7(3)21/h9-16H,1-4H3/t9?,10?,11-,12-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate?
[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate has a molecular weight of 411.23 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate is sourced from PubChem (CID 91526415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).