5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C37H30O3 — CID 176879335

About 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 176879335) has the molecular formula C37H30O3 and a molecular weight of 522.64 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

• Compound Name: 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
• PubChem CID: 176879335
• Molecular Formula: C37H30O3
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
• SMILES: O=C(Oc1cccc2c1CCCC2)C1C2c3ccccc3C(c3ccccc32)C1c1ccc2ccccc2c1O
• InChI: InChI=1S/C37H30O3/c38-36-25-14-4-2-11-23(25)20-21-30(36)34-32-26-15-5-7-17-28(26)33(29-18-8-6-16-27(29)32)35(34)37(39)40-31-19-9-12-22-10-1-3-13-24(22)31/h2,4-9,11-12,14-21,32-35,38H,1,3,10,13H2
• InChIKey: HPBDDDMQNNPEIB-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?

The IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 176879335) is 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?

The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is O=C(Oc1cccc2c1CCCC2)C1C2c3ccccc3C(c3ccccc32)C1c1ccc2ccccc2c1O.

What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?

The InChIKey is HPBDDDMQNNPEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30O3/c38-36-25-14-4-2-11-23(25)20-21-30(36)34-32-26-15-5-7-17-28(26)33(29-18-8-6-16-27(29)32)35(34)37(39)40-31-19-9-12-22-10-1-3-13-24(22)31/h2,4-9,11-12,14-21,32-35,38H,1,3,10,13H2.

What are the key properties of 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?

5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 8.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8-tetrahydronaphthalen-1-yl 16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 176879335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).