diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate

C28H31FO5 — CID 154708690

IUPACdiethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H](C(=O)c3ccc(F)cc3)[C@@](C)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C28H31FO5/c1-4-33-25(31)28(26(32)34-5-2)16-19-15-22(24(30)18-11-13-21(29)14-12-18)27(3,23(19)17-28)20-9-7-6-8-10-20/h6-14,19,22-23H,4-5,15-17H2,1-3H3/t19-,22+,23+,27+/m0/s1
InChIKeyOUGMBXIEQTUNIU-HWRXOPEZSA-N
MW466.55 g/mol
LogP5.12
Rot. Bonds7

About diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate

diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate (PubChem CID 154708690) has the molecular formula C28H31FO5 and a molecular weight of 466.55 g/mol. Its IUPAC name is diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
PubChem CID154708690
Molecular FormulaC28H31FO5
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Namediethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H](C(=O)c3ccc(F)cc3)[C@@](C)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C28H31FO5/c1-4-33-25(31)28(26(32)34-5-2)16-19-15-22(24(30)18-11-13-21(29)14-12-18)27(3,23(19)17-28)20-9-7-6-8-10-20/h6-14,19,22-23H,4-5,15-17H2,1-3H3/t19-,22+,23+,27+/m0/s1
InChIKeyOUGMBXIEQTUNIU-HWRXOPEZSA-N
XLogP5.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate with MolForge

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Related Compounds

Diethyl (3-oxo-1,3-diphenylpropyl)propanedioate
CID 344862
Ethyl 2-benzoyl-3-oxo-3-phenylpropionate
CID 78563
Ethyl 5-fluoro-1-oxo-indane-2-carboxylate
CID 10242642
Ethyl 6-fluoro-1-oxo-2,3-dihydro-1H-indene-2-carboxylate
CID 13254238
Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
CID 118418680
Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483
Diethyl 2-(2-benzoylbenzoyl)propanedioate
CID 282445
Ethyl 2-benzyl-1-oxo-2-indanecarboxylate
CID 382677
Methyl 2-benzyl-1-oxo-2-indanecarboxylate
CID 382678
(3R)-3-(4-fluorobenzoyl)-3-phenyloxolan-2-one
CID 56590298
diethyl (3aR)-5-oxo-6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037660
diethyl 2-[(1S)-1-(4-fluorophenyl)-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 101413949

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate (CID 154708690) is diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H](C(=O)c3ccc(F)cc3)[C@@](C)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
The InChIKey is OUGMBXIEQTUNIU-HWRXOPEZSA-N. The full InChI is InChI=1S/C28H31FO5/c1-4-33-25(31)28(26(32)34-5-2)16-19-15-22(24(30)18-11-13-21(29)14-12-18)27(3,23(19)17-28)20-9-7-6-8-10-20/h6-14,19,22-23H,4-5,15-17H2,1-3H3/t19-,22+,23+,27+/m0/s1.
What are the key properties of diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate?
diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate has a molecular weight of 466.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 154708690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).