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

C17H18O4 — CID 15759530

IUPAC1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESCC12OC3OC4OC(Cc5ccccc5)(O1)C1C4CC3C12
InChIInChI=1S/C17H18O4/c1-16-12-10-7-11-13(12)17(21-16,8-9-5-3-2-4-6-9)20-15(11)18-14(10)19-16/h2-6,10-15H,7-8H2,1H3
InChIKeyMBWDVABHRCLGLI-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.28
Rot. Bonds2

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

1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (PubChem CID 15759530) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.

Molecular Properties

Compound Name1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
PubChem CID15759530
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESCC12OC3OC4OC(Cc5ccccc5)(O1)C1C4CC3C12
InChIInChI=1S/C17H18O4/c1-16-12-10-7-11-13(12)17(21-16,8-9-5-3-2-4-6-9)20-15(11)18-14(10)19-16/h2-6,10-15H,7-8H2,1H3
InChIKeyMBWDVABHRCLGLI-UHFFFAOYSA-N
XLogP2.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The IUPAC name of 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (CID 15759530) is 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.
What is the SMILES notation for 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The canonical SMILES for 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is CC12OC3OC4OC(Cc5ccccc5)(O1)C1C4CC3C12.
What is the InChIKey of 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The InChIKey is MBWDVABHRCLGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-16-12-10-7-11-13(12)17(21-16,8-9-5-3-2-4-6-9)20-15(11)18-14(10)19-16/h2-6,10-15H,7-8H2,1H3.
What are the key properties of 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane has a molecular weight of 286.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is sourced from PubChem (CID 15759530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).