1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane

C21H18O4 — CID 73209687

IUPAC1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESc1ccc(C23OC4OC5OC(c6ccccc6)(O2)C2C5CC4C23)cc1
InChIInChI=1S/C21H18O4/c1-3-7-12(8-4-1)20-16-14-11-15-17(16)21(25-20,13-9-5-2-6-10-13)24-19(15)22-18(14)23-20/h1-10,14-19H,11H2
InChIKeyLRMYBPYJIYTHFM-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.33
Rot. Bonds2

About 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane

1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (PubChem CID 73209687) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.

Molecular Properties

Compound Name1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
PubChem CID73209687
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESc1ccc(C23OC4OC5OC(c6ccccc6)(O2)C2C5CC4C23)cc1
InChIInChI=1S/C21H18O4/c1-3-7-12(8-4-1)20-16-14-11-15-17(16)21(25-20,13-9-5-2-6-10-13)24-19(15)22-18(14)23-20/h1-10,14-19H,11H2
InChIKeyLRMYBPYJIYTHFM-UHFFFAOYSA-N
XLogP3.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The IUPAC name of 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (CID 73209687) is 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.
What is the SMILES notation for 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The canonical SMILES for 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is c1ccc(C23OC4OC5OC(c6ccccc6)(O2)C2C5CC4C23)cc1.
What is the InChIKey of 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The InChIKey is LRMYBPYJIYTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-3-7-12(8-4-1)20-16-14-11-15-17(16)21(25-20,13-9-5-2-6-10-13)24-19(15)22-18(14)23-20/h1-10,14-19H,11H2.
What are the key properties of 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane has a molecular weight of 334.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-diphenyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is sourced from PubChem (CID 73209687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).