ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate

C28H32O4 — CID 15391674

About ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate

ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate (PubChem CID 15391674) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate
• PubChem CID: 15391674
• Molecular Formula: C28H32O4
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.23
• IUPAC Name: ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate
• SMILES: CCOC(=O)c1ccc(C#Cc2ccc3c(c2)[C@H](O[C@H]2CCCCO2)CCC3(C)C)cc1
• InChI: InChI=1S/C28H32O4/c1-4-30-27(29)22-13-10-20(11-14-22)8-9-21-12-15-24-23(19-21)25(16-17-28(24,2)3)32-26-7-5-6-18-31-26/h10-15,19,25-26H,4-7,16-18H2,1-3H3/t25-,26+/m1/s1
• InChIKey: HQIQQICSMVWQLW-FTJBHMTQSA-N
• XLogP: 5.92
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate?

The IUPAC name of ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate (CID 15391674) is ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate.

What is the SMILES notation for ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate?

The canonical SMILES for ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)[C@H](O[C@H]2CCCCO2)CCC3(C)C)cc1.

What is the InChIKey of ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate?

The InChIKey is HQIQQICSMVWQLW-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H32O4/c1-4-30-27(29)22-13-10-20(11-14-22)8-9-21-12-15-24-23(19-21)25(16-17-28(24,2)3)32-26-7-5-6-18-31-26/h10-15,19,25-26H,4-7,16-18H2,1-3H3/t25-,26+/m1/s1.

What are the key properties of ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate?

ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate has a molecular weight of 432.56 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(8R)-5,5-dimethyl-8-[(2S)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 15391674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).