3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene

C17H14Cl4O3 — CID 90487155

IUPAC3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C3OC(c4ccccc43)C12
InChIInChI=1S/C17H14Cl4O3/c1-22-17(23-2)15(20)9-10(16(17,21)14(19)13(15)18)12-8-6-4-3-5-7(8)11(9)24-12/h3-6,9-12H,1-2H3
InChIKeyQYDMDDZUYMHXQJ-UHFFFAOYSA-N
MW408.11 g/mol
LogP4.71
Rot. Bonds2

About 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene

3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene (PubChem CID 90487155) has the molecular formula C17H14Cl4O3 and a molecular weight of 408.11 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
PubChem CID90487155
Molecular FormulaC17H14Cl4O3
Molecular Weight408.11 g/mol
Exact Mass405.97
IUPAC Name3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C3OC(c4ccccc43)C12
InChIInChI=1S/C17H14Cl4O3/c1-22-17(23-2)15(20)9-10(16(17,21)14(19)13(15)18)12-8-6-4-3-5-7(8)11(9)24-12/h3-6,9-12H,1-2H3
InChIKeyQYDMDDZUYMHXQJ-UHFFFAOYSA-N
XLogP4.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.11
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
The IUPAC name of 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene (CID 90487155) is 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene.
What is the SMILES notation for 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
The canonical SMILES for 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C3OC(c4ccccc43)C12.
What is the InChIKey of 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
The InChIKey is QYDMDDZUYMHXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4O3/c1-22-17(23-2)15(20)9-10(16(17,21)14(19)13(15)18)12-8-6-4-3-5-7(8)11(9)24-12/h3-6,9-12H,1-2H3.
What are the key properties of 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene has a molecular weight of 408.11 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-16,16-dimethoxy-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene is sourced from PubChem (CID 90487155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).