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

C16H16O4 — CID 15784430

IUPAC1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESc1ccc(CC23OC4OC5OC(O2)C2C5CC4C23)cc1
InChIInChI=1S/C16H16O4/c1-2-4-8(5-3-1)7-16-12-10-6-9-11(12)15(20-16)18-13(9)17-14(10)19-16/h1-5,9-15H,6-7H2
InChIKeyMWWQRZLDDHNSHG-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.89
Rot. Bonds2

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

1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (PubChem CID 15784430) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.

Molecular Properties

Compound Name1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
PubChem CID15784430
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
SMILESc1ccc(CC23OC4OC5OC(O2)C2C5CC4C23)cc1
InChIInChI=1S/C16H16O4/c1-2-4-8(5-3-1)7-16-12-10-6-9-11(12)15(20-16)18-13(9)17-14(10)19-16/h1-5,9-15H,6-7H2
InChIKeyMWWQRZLDDHNSHG-UHFFFAOYSA-N
XLogP1.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The IUPAC name of 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane (CID 15784430) is 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane.
What is the SMILES notation for 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The canonical SMILES for 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is c1ccc(CC23OC4OC5OC(O2)C2C5CC4C23)cc1.
What is the InChIKey of 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
The InChIKey is MWWQRZLDDHNSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-4-8(5-3-1)7-16-12-10-6-9-11(12)15(20-16)18-13(9)17-14(10)19-16/h1-5,9-15H,6-7H2.
What are the key properties of 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane?
1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane has a molecular weight of 272.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane is sourced from PubChem (CID 15784430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).