diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate

C25H25FO5 — CID 132595228

IUPACdiethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@H](C1)c1ccc(F)cc1C(=O)[C@H]2c1ccccc1
InChIInChI=1S/C25H25FO5/c1-3-30-23(28)25(24(29)31-4-2)13-19-17-11-10-16(26)12-18(17)22(27)21(20(19)14-25)15-8-6-5-7-9-15/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyDQIZTKBXVFGNTD-NJYVYQBISA-N
MW424.47 g/mol
LogP4.41
Rot. Bonds5

About diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate

diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate (PubChem CID 132595228) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
PubChem CID132595228
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Namediethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@H](C1)c1ccc(F)cc1C(=O)[C@H]2c1ccccc1
InChIInChI=1S/C25H25FO5/c1-3-30-23(28)25(24(29)31-4-2)13-19-17-11-10-16(26)12-18(17)22(27)21(20(19)14-25)15-8-6-5-7-9-15/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+/m1/s1
InChIKeyDQIZTKBXVFGNTD-NJYVYQBISA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate (CID 132595228) is diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2[C@H](C1)c1ccc(F)cc1C(=O)[C@H]2c1ccccc1.
What is the InChIKey of diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
The InChIKey is DQIZTKBXVFGNTD-NJYVYQBISA-N. The full InChI is InChI=1S/C25H25FO5/c1-3-30-23(28)25(24(29)31-4-2)13-19-17-11-10-16(26)12-18(17)22(27)21(20(19)14-25)15-8-6-5-7-9-15/h5-12,19-21H,3-4,13-14H2,1-2H3/t19-,20-,21+/m1/s1.
What are the key properties of diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate?
diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate has a molecular weight of 424.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4R,9bS)-7-fluoro-5-oxo-4-phenyl-3,3a,4,9b-tetrahydro-1H-cyclopenta[a]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 132595228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).