8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid

C18H18O4 — CID 54228602

IUPAC8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid
SMILESCC1CCOc2ccc(cc2)C(C(=O)O)c2ccc(cc2)O1
InChIInChI=1S/C18H18O4/c1-12-10-11-21-15-6-2-13(3-7-15)17(18(19)20)14-4-8-16(22-12)9-5-14/h2-9,12,17H,10-11H2,1H3,(H,19,20)
InChIKeyQHPNSFFODUMVRI-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.45
Rot. Bonds1

About 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid

8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid (PubChem CID 54228602) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid.

Molecular Properties

Compound Name8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid
PubChem CID54228602
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid
SMILESCC1CCOc2ccc(cc2)C(C(=O)O)c2ccc(cc2)O1
InChIInChI=1S/C18H18O4/c1-12-10-11-21-15-6-2-13(3-7-15)17(18(19)20)14-4-8-16(22-12)9-5-14/h2-9,12,17H,10-11H2,1H3,(H,19,20)
InChIKeyQHPNSFFODUMVRI-UHFFFAOYSA-N
XLogP3.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid?
The IUPAC name of 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid (CID 54228602) is 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid.
What is the SMILES notation for 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid?
The canonical SMILES for 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid is CC1CCOc2ccc(cc2)C(C(=O)O)c2ccc(cc2)O1.
What is the InChIKey of 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid?
The InChIKey is QHPNSFFODUMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-10-11-21-15-6-2-13(3-7-15)17(18(19)20)14-4-8-16(22-12)9-5-14/h2-9,12,17H,10-11H2,1H3,(H,19,20).
What are the key properties of 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid?
8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7,11-dioxatricyclo[10.2.2.23,6]octadeca-1(14),3(18),4,6(17),12,15-hexaene-2-carboxylic acid is sourced from PubChem (CID 54228602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).