1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

C14H16Cl2O3 — CID 156500441

IUPAC1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC(C)C12COC(c3cc(Cl)cc(Cl)c3)(OC1)OC2
InChIInChI=1S/C14H16Cl2O3/c1-9(2)13-6-17-14(18-7-13,19-8-13)10-3-11(15)5-12(16)4-10/h3-5,9H,6-8H2,1-2H3
InChIKeyFATHWSKQHXEZKP-UHFFFAOYSA-N
MW303.19 g/mol
LogP3.82
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 156500441) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID156500441
Molecular FormulaC14H16Cl2O3
Molecular Weight303.19 g/mol
Exact Mass302.05
IUPAC Name1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC(C)C12COC(c3cc(Cl)cc(Cl)c3)(OC1)OC2
InChIInChI=1S/C14H16Cl2O3/c1-9(2)13-6-17-14(18-7-13,19-8-13)10-3-11(15)5-12(16)4-10/h3-5,9H,6-8H2,1-2H3
InChIKeyFATHWSKQHXEZKP-UHFFFAOYSA-N
XLogP3.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane (CID 156500441) is 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane is CC(C)C12COC(c3cc(Cl)cc(Cl)c3)(OC1)OC2.
What is the InChIKey of 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is FATHWSKQHXEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-9(2)13-6-17-14(18-7-13,19-8-13)10-3-11(15)5-12(16)4-10/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 303.19 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 156500441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).