(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H20ClNO5 — CID 11946920

IUPAC(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H20ClNO5/c1-2-15-9-3-8-14-20(15)30-26(33)21-22(27(30)34)28(35-23(21)18-12-6-7-13-19(18)29)24(31)16-10-4-5-11-17(16)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m0/s1
InChIKeyYTKROFSERJIPEH-VABKMULXSA-N
MW485.92 g/mol
LogP4.60
Rot. Bonds3

About (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 11946920) has the molecular formula C28H20ClNO5 and a molecular weight of 485.92 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID11946920
Molecular FormulaC28H20ClNO5
Molecular Weight485.92 g/mol
Exact Mass485.10
IUPAC Name(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H20ClNO5/c1-2-15-9-3-8-14-20(15)30-26(33)21-22(27(30)34)28(35-23(21)18-12-6-7-13-19(18)29)24(31)16-10-4-5-11-17(16)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m0/s1
InChIKeyYTKROFSERJIPEH-VABKMULXSA-N
XLogP4.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 11946920) is (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CCc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is YTKROFSERJIPEH-VABKMULXSA-N. The full InChI is InChI=1S/C28H20ClNO5/c1-2-15-9-3-8-14-20(15)30-26(33)21-22(27(30)34)28(35-23(21)18-12-6-7-13-19(18)29)24(31)16-10-4-5-11-17(16)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m0/s1.
What are the key properties of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 485.92 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 11946920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).