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

C20H23FO5 — CID 118291701

IUPAC(4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid
SMILESC[C@H]1[C@@H]2CCC(C(=O)O)C(=O)[C@@]2(c2ccc(F)cc2)CCC12OCCO2
InChIInChI=1S/C20H23FO5/c1-12-16-7-6-15(18(23)24)17(22)19(16,13-2-4-14(21)5-3-13)8-9-20(12)25-10-11-26-20/h2-5,12,15-16H,6-11H2,1H3,(H,23,24)/t12-,15?,16-,19+/m0/s1
InChIKeyULUWZWVFUMDSKM-SPGBVNPUSA-N
MW362.40 g/mol
LogP2.92
Rot. Bonds2

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

(4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid (PubChem CID 118291701) has the molecular formula C20H23FO5 and a molecular weight of 362.40 g/mol. Its IUPAC name is (4'aS,5'S,8'aS)-8'a-(4-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 Name(4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid
PubChem CID118291701
Molecular FormulaC20H23FO5
Molecular Weight362.40 g/mol
Exact Mass362.15
IUPAC Name(4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid
SMILESC[C@H]1[C@@H]2CCC(C(=O)O)C(=O)[C@@]2(c2ccc(F)cc2)CCC12OCCO2
InChIInChI=1S/C20H23FO5/c1-12-16-7-6-15(18(23)24)17(22)19(16,13-2-4-14(21)5-3-13)8-9-20(12)25-10-11-26-20/h2-5,12,15-16H,6-11H2,1H3,(H,23,24)/t12-,15?,16-,19+/m0/s1
InChIKeyULUWZWVFUMDSKM-SPGBVNPUSA-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 (4'aS,5'S,8'aS)-8'a-(4-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 (4'aS,5'S,8'aS)-8'a-(4-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 (4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid (CID 118291701) is (4'aS,5'S,8'aS)-8'a-(4-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 (4'aS,5'S,8'aS)-8'a-(4-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 (4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid is C[C@H]1[C@@H]2CCC(C(=O)O)C(=O)[C@@]2(c2ccc(F)cc2)CCC12OCCO2.
What is the InChIKey of (4'aS,5'S,8'aS)-8'a-(4-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 ULUWZWVFUMDSKM-SPGBVNPUSA-N. The full InChI is InChI=1S/C20H23FO5/c1-12-16-7-6-15(18(23)24)17(22)19(16,13-2-4-14(21)5-3-13)8-9-20(12)25-10-11-26-20/h2-5,12,15-16H,6-11H2,1H3,(H,23,24)/t12-,15?,16-,19+/m0/s1.
What are the key properties of (4'aS,5'S,8'aS)-8'a-(4-fluorophenyl)-5'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-2'-carboxylic acid?
(4'aS,5'S,8'aS)-8'a-(4-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 (4'aS,5'S,8'aS)-8'a-(4-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 118291701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).