[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate

C29H31FO7 — CID 67901133

About [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate

[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate (PubChem CID 67901133) has the molecular formula C29H31FO7 and a molecular weight of 510.56 g/mol. Its IUPAC name is [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate.

Molecular Properties

• Compound Name: [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate
• PubChem CID: 67901133
• Molecular Formula: C29H31FO7
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate
• SMILES: COC1(OC)CC(OC(=O)c2ccccc2)CC(c2ccc(F)c(C)c2)=C1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C29H31FO7/c1-18-13-20(9-12-26(18)30)24-16-23(37-28(33)19-7-5-4-6-8-19)17-29(34-2,35-3)25(24)11-10-22-14-21(31)15-27(32)36-22/h4-13,21-23,31H,14-17H2,1-3H3/b11-10+/t21-,22-,23?/m1/s1
• InChIKey: VOSRWHWTDINTOV-MUZRXGEFSA-N
• XLogP: 4.52
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate?

The IUPAC name of [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate (CID 67901133) is [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate.

What is the SMILES notation for [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate?

The canonical SMILES for [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate is COC1(OC)CC(OC(=O)c2ccccc2)CC(c2ccc(F)c(C)c2)=C1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.

What is the InChIKey of [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate?

The InChIKey is VOSRWHWTDINTOV-MUZRXGEFSA-N. The full InChI is InChI=1S/C29H31FO7/c1-18-13-20(9-12-26(18)30)24-16-23(37-28(33)19-7-5-4-6-8-19)17-29(34-2,35-3)25(24)11-10-22-14-21(31)15-27(32)36-22/h4-13,21-23,31H,14-17H2,1-3H3/b11-10+/t21-,22-,23?/m1/s1.

What are the key properties of [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate?

[3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate has a molecular weight of 510.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluoro-3-methylphenyl)-4-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-5,5-dimethoxycyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 67901133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).