8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid

C20H23FO5 — CID 118257355

IUPAC8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid
SMILESCC1C2CCC(C(=O)O)C(=O)C2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C20H23FO5/c1-12-16-6-5-15(18(23)24)17(22)19(16,13-3-2-4-14(21)11-13)7-8-20(12)25-9-10-26-20/h2-4,11-12,15-16H,5-10H2,1H3,(H,23,24)
InChIKeySUKQBSOBJZTGBW-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.92
Rot. Bonds2

About 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid

8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid (PubChem CID 118257355) has the molecular formula C20H23FO5 and a molecular weight of 362.40 g/mol. Its IUPAC name is 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid.

Molecular Properties

Compound Name8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid
PubChem CID118257355
Molecular FormulaC20H23FO5
Molecular Weight362.40 g/mol
Exact Mass362.15
IUPAC Name8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid
SMILESCC1C2CCC(C(=O)O)C(=O)C2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C20H23FO5/c1-12-16-6-5-15(18(23)24)17(22)19(16,13-3-2-4-14(21)11-13)7-8-20(12)25-9-10-26-20/h2-4,11-12,15-16H,5-10H2,1H3,(H,23,24)
InChIKeySUKQBSOBJZTGBW-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid?
The IUPAC name of 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid (CID 118257355) is 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid.
What is the SMILES notation for 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid?
The canonical SMILES for 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid is CC1C2CCC(C(=O)O)C(=O)C2(c2cccc(F)c2)CCC12OCCO2.
What is the InChIKey of 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid?
The InChIKey is SUKQBSOBJZTGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO5/c1-12-16-6-5-15(18(23)24)17(22)19(16,13-3-2-4-14(21)11-13)7-8-20(12)25-9-10-26-20/h2-4,11-12,15-16H,5-10H2,1H3,(H,23,24).
What are the key properties of 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid?
8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid has a molecular weight of 362.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8'a-(3-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid is sourced from PubChem (CID 118257355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).