(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen

C₃₃H₄₉FO₂ — CID 143761421

About (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen

(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen (PubChem CID 143761421) has the molecular formula C₃₃H₄₉FO₂ and a molecular weight of 496.75 g/mol. Its IUPAC name is (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
• PubChem CID: 143761421
• Molecular Formula: C₃₃H₄₉FO₂
• Molecular Weight: 496.75 g/mol
• Exact Mass: 496.37
• IUPAC Name: (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
• SMILES: CC[C@@H]1CCCO1.CCc1ccc(C(=O)C[C@H]2CCc3cc(CCCC[C@@H](F)CC)ccc3C2)cc1.[H][H]
• InChI: InChI=1S/C27H35FO.C6H12O.H2/c1-3-20-9-13-23(14-10-20)27(29)19-22-12-16-24-17-21(11-15-25(24)18-22)7-5-6-8-26(28)4-2;1-2-6-4-3-5-7-6;/h9-11,13-15,17,22,26H,3-8,12,16,18-19H2,1-2H3;6H,2-5H2,1H3;1H/t22-,26-;6-;/m01./s1
• InChIKey: WCYYNXVEQKVJPZ-BTHOOQQQSA-N
• XLogP: 8.91
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.75
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?

The IUPAC name of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen (CID 143761421) is (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen.

What is the SMILES notation for (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?

The canonical SMILES for (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen is CC[C@@H]1CCCO1.CCc1ccc(C(=O)C[C@H]2CCc3cc(CCCC[C@@H](F)CC)ccc3C2)cc1.[H][H].

What is the InChIKey of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?

The InChIKey is WCYYNXVEQKVJPZ-BTHOOQQQSA-N. The full InChI is InChI=1S/C27H35FO.C6H12O.H2/c1-3-20-9-13-23(14-10-20)27(29)19-22-12-16-24-17-21(11-15-25(24)18-22)7-5-6-8-26(28)4-2;1-2-6-4-3-5-7-6;/h9-11,13-15,17,22,26H,3-8,12,16,18-19H2,1-2H3;6H,2-5H2,1H3;1H/t22-,26-;6-;/m01./s1.

What are the key properties of (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?

(2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen has a molecular weight of 496.75 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethyloxolane;1-(4-ethylphenyl)-2-[(2S)-6-[(5S)-5-fluoroheptyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 143761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143761421 — identifiers, structure, computed properties (public domain)

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