6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid

C28H24O4 — CID 59999355

About 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid

6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid (PubChem CID 59999355) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
• PubChem CID: 59999355
• Molecular Formula: C28H24O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.17
• IUPAC Name: 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(-c3cc4c(c(C56CC7CC8CC(C5)C87C6)c3)OCO4)ccc2c1
• InChI: InChI=1S/C28H24O4/c29-26(30)18-4-3-15-5-17(2-1-16(15)6-18)19-7-23(25-24(8-19)31-14-32-25)27-11-21-9-20-10-22(12-27)28(20,21)13-27/h1-8,20-22H,9-14H2,(H,29,30)
• InChIKey: UKTRQCPEXCZKFA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?

The IUPAC name of 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid (CID 59999355) is 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?

The canonical SMILES for 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(-c3cc4c(c(C56CC7CC8CC(C5)C87C6)c3)OCO4)ccc2c1.

What is the InChIKey of 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?

The InChIKey is UKTRQCPEXCZKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c29-26(30)18-4-3-15-5-17(2-1-16(15)6-18)19-7-23(25-24(8-19)31-14-32-25)27-11-21-9-20-10-22(12-27)28(20,21)13-27/h1-8,20-22H,9-14H2,(H,29,30).

What are the key properties of 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid?

6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-1,3-benzodioxol-5-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 59999355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).