4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C28H26O5S — CID 176879877

About 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 176879877) has the molecular formula C28H26O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
• PubChem CID: 176879877
• Molecular Formula: C28H26O5S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.15
• IUPAC Name: 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
• SMILES: CC1(C(=O)Oc2ccc(S(=O)(=O)O)c3c2CCCC3)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C28H26O5S/c1-28(16-23-17-8-2-6-12-21(17)26(28)22-13-7-3-9-18(22)23)27(29)33-24-14-15-25(34(30,31)32)20-11-5-4-10-19(20)24/h2-3,6-9,12-15,23,26H,4-5,10-11,16H2,1H3,(H,30,31,32)
• InChIKey: TUJQSBHQKUUOOF-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The IUPAC name of 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 176879877) is 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

What is the SMILES notation for 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The canonical SMILES for 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is CC1(C(=O)Oc2ccc(S(=O)(=O)O)c3c2CCCC3)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The InChIKey is TUJQSBHQKUUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5S/c1-28(16-23-17-8-2-6-12-21(17)26(28)22-13-7-3-9-18(22)23)27(29)33-24-14-15-25(34(30,31)32)20-11-5-4-10-19(20)24/h2-3,6-9,12-15,23,26H,4-5,10-11,16H2,1H3,(H,30,31,32).

What are the key properties of 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 474.58 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 176879877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).