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

C25H19Cl2NO5 — CID 6555233

IUPAC(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCC1
InChIInChI=1S/C25H19Cl2NO5/c26-12-9-10-16(17(27)11-12)20-18-19(24(32)28(23(18)31)13-5-1-2-6-13)25(33-20)21(29)14-7-3-4-8-15(14)22(25)30/h3-4,7-11,13,18-20H,1-2,5-6H2/t18-,19-,20-/m1/s1
InChIKeyYGRJJJNHFZCUEP-VAMGGRTRSA-N
MW484.34 g/mol
LogP4.43
Rot. Bonds2

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

(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 6555233) has the molecular formula C25H19Cl2NO5 and a molecular weight of 484.34 g/mol. Its IUPAC name is (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID6555233
Molecular FormulaC25H19Cl2NO5
Molecular Weight484.34 g/mol
Exact Mass483.06
IUPAC Name(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCC1
InChIInChI=1S/C25H19Cl2NO5/c26-12-9-10-16(17(27)11-12)20-18-19(24(32)28(23(18)31)13-5-1-2-6-13)25(33-20)21(29)14-7-3-4-8-15(14)22(25)30/h3-4,7-11,13,18-20H,1-2,5-6H2/t18-,19-,20-/m1/s1
InChIKeyYGRJJJNHFZCUEP-VAMGGRTRSA-N
XLogP4.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.43
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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Related Compounds

(1S,3aS,6aR)-5-cyclohexyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99736223
(1S,3aS,6aR)-5-methyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162648544
(1S,3aS,6aR)-1-(4-methylphenyl)-5-propan-2-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162649891
(1S,3aS,6aR)-5-cyclopropyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162659613
(1S,3aS,6aR)-5-cyclopentyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162672654
5-cyclohexyl-3-(4-fluorophenyl)-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone
CID 2840747
Cambridge id 5306489
CID 2840282
(1S,3aS,6aR)-5-cyclobutyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162645607
(1S,3aS,6aR)-1-(4-methylphenyl)-5-(2-methylpropyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162668025
5-cyclohexyl-3-phenyl-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone
CID 2835185
5-cyclohexyl-3-(4-methylphenyl)-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone
CID 2835186
5-cyclohexyl-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2839809

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 6555233) is (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCC1.
What is the InChIKey of (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is YGRJJJNHFZCUEP-VAMGGRTRSA-N. The full InChI is InChI=1S/C25H19Cl2NO5/c26-12-9-10-16(17(27)11-12)20-18-19(24(32)28(23(18)31)13-5-1-2-6-13)25(33-20)21(29)14-7-3-4-8-15(14)22(25)30/h3-4,7-11,13,18-20H,1-2,5-6H2/t18-,19-,20-/m1/s1.
What are the key properties of (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 484.34 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 6555233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).