15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate

C31H30O5 — CID 176879623

About 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate

15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate (PubChem CID 176879623) has the molecular formula C31H30O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate.

Molecular Properties

• Compound Name: 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate
• PubChem CID: 176879623
• Molecular Formula: C31H30O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.21
• IUPAC Name: 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate
• SMILES: O=C(COCC(=O)Oc1cccc2c1CCCC2)OCC1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C31H30O5/c32-29(18-34-19-30(33)36-28-15-7-9-20-8-1-2-10-22(20)28)35-17-21-16-27-23-11-3-5-13-25(23)31(21)26-14-6-4-12-24(26)27/h3-7,9,11-15,21,27,31H,1-2,8,10,16-19H2
• InChIKey: JGWMUWMIJPFLPC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate?

The IUPAC name of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate (CID 176879623) is 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate.

What is the SMILES notation for 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate?

The canonical SMILES for 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate is O=C(COCC(=O)Oc1cccc2c1CCCC2)OCC1CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate?

The InChIKey is JGWMUWMIJPFLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O5/c32-29(18-34-19-30(33)36-28-15-7-9-20-8-1-2-10-22(20)28)35-17-21-16-27-23-11-3-5-13-25(23)31(21)26-14-6-4-12-24(26)27/h3-7,9,11-15,21,27,31H,1-2,8,10,16-19H2.

What are the key properties of 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate?

15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate has a molecular weight of 482.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethyl 2-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]acetate is sourced from PubChem (CID 176879623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).