4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

C31H30O7S — CID 176879631

About 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid

4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (PubChem CID 176879631) has the molecular formula C31H30O7S and a molecular weight of 546.64 g/mol. Its IUPAC name is 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
• PubChem CID: 176879631
• Molecular Formula: C31H30O7S
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.17
• IUPAC Name: 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
• SMILES: O=C(CCC(=O)Oc1ccc(S(=O)(=O)O)c2c1CCCC2)OCC1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C31H30O7S/c32-29(15-16-30(33)38-27-13-14-28(39(34,35)36)23-10-4-3-9-22(23)27)37-18-19-17-26-20-7-1-5-11-24(20)31(19)25-12-6-2-8-21(25)26/h1-2,5-8,11-14,19,26,31H,3-4,9-10,15-18H2,(H,34,35,36)
• InChIKey: ZKYYOVKEOZTOHY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid?

The IUPAC name of 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid (CID 176879631) is 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid.

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

The canonical SMILES for 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is O=C(CCC(=O)Oc1ccc(S(=O)(=O)O)c2c1CCCC2)OCC1CC2c3ccccc3C1c1ccccc12.

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

The InChIKey is ZKYYOVKEOZTOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7S/c32-29(15-16-30(33)38-27-13-14-28(39(34,35)36)23-10-4-3-9-22(23)27)37-18-19-17-26-20-7-1-5-11-24(20)31(19)25-12-6-2-8-21(25)26/h1-2,5-8,11-14,19,26,31H,3-4,9-10,15-18H2,(H,34,35,36).

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

4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid has a molecular weight of 546.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-oxo-4-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)butanoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid is sourced from PubChem (CID 176879631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).