(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate

C15H8Cl6O4 — CID 2795220

IUPAC(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H8Cl6O4/c1-5(22)24-7-3-4-8(25-6(2)23)10-9(7)13(18)11(16)12(17)14(10,19)15(13,20)21/h3-4H,1-2H3
InChIKeyWXXSGKCXJWWKBM-UHFFFAOYSA-N
MW464.94 g/mol
LogP5.30
Rot. Bonds2

About (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate

(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate (PubChem CID 2795220) has the molecular formula C15H8Cl6O4 and a molecular weight of 464.94 g/mol. Its IUPAC name is (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate
PubChem CID2795220
Molecular FormulaC15H8Cl6O4
Molecular Weight464.94 g/mol
Exact Mass461.86
IUPAC Name(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H8Cl6O4/c1-5(22)24-7-3-4-8(25-6(2)23)10-9(7)13(18)11(16)12(17)14(10,19)15(13,20)21/h3-4H,1-2H3
InChIKeyWXXSGKCXJWWKBM-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methoxyphenyl) acetate
CID 45073631
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CID 58636069
(2-amino-6-chloro-3-pyridinyl) acetate
CID 143445346
[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate
CID 123483995
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
2,6-diacetyloxybenzoic acid
CID 10007406
(8-acetyloxyquinoxalin-5-yl) acetate
CID 119081746
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870
(2-chloro-3-phenylphenyl) acetate
CID 54501671
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate?
The IUPAC name of (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate (CID 2795220) is (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate.
What is the SMILES notation for (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate?
The canonical SMILES for (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate is CC(=O)Oc1ccc(OC(C)=O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.
What is the InChIKey of (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate?
The InChIKey is WXXSGKCXJWWKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl6O4/c1-5(22)24-7-3-4-8(25-6(2)23)10-9(7)13(18)11(16)12(17)14(10,19)15(13,20)21/h3-4H,1-2H3.
What are the key properties of (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate?
(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate has a molecular weight of 464.94 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate is sourced from PubChem (CID 2795220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).