[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate

C17H16Cl4O6 — CID 10874172

IUPAC[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1C(OC(C)=O)=CC=C(OC(C)=O)[C@@H]12
InChIInChI=1S/C17H16Cl4O6/c1-7(22)26-9-5-6-10(27-8(2)23)12-11(9)15(20)13(18)14(19)16(12,21)17(15,24-3)25-4/h5-6,11-12H,1-4H3/t11-,12+,15-,16+
InChIKeyNXPXOIKGBDWKAM-HMEQZMJYSA-N
MW458.12 g/mol
LogP3.79
Rot. Bonds4

About [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate

[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate (PubChem CID 10874172) has the molecular formula C17H16Cl4O6 and a molecular weight of 458.12 g/mol. Its IUPAC name is [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate.

Molecular Properties

Compound Name[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate
PubChem CID10874172
Molecular FormulaC17H16Cl4O6
Molecular Weight458.12 g/mol
Exact Mass455.97
IUPAC Name[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1C(OC(C)=O)=CC=C(OC(C)=O)[C@@H]12
InChIInChI=1S/C17H16Cl4O6/c1-7(22)26-9-5-6-10(27-8(2)23)12-11(9)15(20)13(18)14(19)16(12,21)17(15,24-3)25-4/h5-6,11-12H,1-4H3/t11-,12+,15-,16+
InChIKeyNXPXOIKGBDWKAM-HMEQZMJYSA-N
XLogP3.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate?
The IUPAC name of [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate (CID 10874172) is [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate.
What is the SMILES notation for [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate?
The canonical SMILES for [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1C(OC(C)=O)=CC=C(OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate?
The InChIKey is NXPXOIKGBDWKAM-HMEQZMJYSA-N. The full InChI is InChI=1S/C17H16Cl4O6/c1-7(22)26-9-5-6-10(27-8(2)23)12-11(9)15(20)13(18)14(19)16(12,21)17(15,24-3)25-4/h5-6,11-12H,1-4H3/t11-,12+,15-,16+.
What are the key properties of [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate?
[(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate has a molecular weight of 458.12 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,7R,8R)-6-acetyloxy-1,8,9,10-tetrachloro-11,11-dimethoxy-3-tricyclo[6.2.1.02,7]undeca-3,5,9-trienyl] acetate is sourced from PubChem (CID 10874172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).