2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid

C25H27FO4 — CID 155988937

About 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid

2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid (PubChem CID 155988937) has the molecular formula C25H27FO4 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid
• PubChem CID: 155988937
• Molecular Formula: C25H27FO4
• Molecular Weight: 410.49 g/mol
• Exact Mass: 410.19
• IUPAC Name: 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cccc(F)c1OCC(=O)O
• InChI: InChI=1S/C25H27FO4/c1-15(2)19-13-20-17-9-4-3-7-16(17)8-5-12-22(20)30-24(19)18-10-6-11-21(26)25(18)29-14-23(27)28/h3-4,6-7,9-11,19-20,22,24H,1,5,8,12-14H2,2H3,(H,27,28)/t19-,20-,22+,24-/m1/s1
• InChIKey: HGOSDPFFFSLCFT-ZBJYJBBSSA-N
• XLogP: 5.43
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.49
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid (CID 155988937) is 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@@H]2c3ccccc3CCC[C@@H]2O[C@@H]1c1cccc(F)c1OCC(=O)O.

What is the InChIKey of 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid?

The InChIKey is HGOSDPFFFSLCFT-ZBJYJBBSSA-N. The full InChI is InChI=1S/C25H27FO4/c1-15(2)19-13-20-17-9-4-3-7-16(17)8-5-12-22(20)30-24(19)18-10-6-11-21(26)25(18)29-14-23(27)28/h3-4,6-7,9-11,19-20,22,24H,1,5,8,12-14H2,2H3,(H,27,28)/t19-,20-,22+,24-/m1/s1.

What are the key properties of 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid?

2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid has a molecular weight of 410.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-6-[(2R,4R,5S,7S)-4-prop-1-en-2-yl-6-oxatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 155988937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).