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

C24H18ClNO5 — CID 162649900

IUPAC(1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(C)=C[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C24H18ClNO5/c1-12(2)11-17-18-19(23(30)26(22(18)29)16-10-6-5-9-15(16)25)24(31-17)20(27)13-7-3-4-8-14(13)21(24)28/h3-11,17-19H,1-2H3/t17-,18+,19-/m1/s1
InChIKeyZPHMGASMXBCKNX-CEXWTWQISA-N
MW435.86 g/mol
LogP3.63
Rot. Bonds2

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

(1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 162649900) has the molecular formula C24H18ClNO5 and a molecular weight of 435.86 g/mol. Its IUPAC name is (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID162649900
Molecular FormulaC24H18ClNO5
Molecular Weight435.86 g/mol
Exact Mass435.09
IUPAC Name(1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(C)=C[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C24H18ClNO5/c1-12(2)11-17-18-19(23(30)26(22(18)29)16-10-6-5-9-15(16)25)24(31-17)20(27)13-7-3-4-8-14(13)21(24)28/h3-11,17-19H,1-2H3/t17-,18+,19-/m1/s1
InChIKeyZPHMGASMXBCKNX-CEXWTWQISA-N
XLogP3.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.63
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99734854
(1S,3aR,6aR)-5-(2-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7104494
(1S,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162665975
(1S,3aS,6aR)-5-(2-chlorophenyl)-1-[(E)-hept-3-en-4-yl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162657024
(1R,3aS,6aS)-5-(2,3-dichlorophenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98824569
(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
ethyl 4-[(1S,3aR,6aR)-5-(2-chlorophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1-yl]benzoate
CID 7122320
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1110667
1-(4-chlorophenyl)-5-(2,3-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3122697
(1S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1110670
5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 20739764
(1S,3aR,6aS)-1-(4-chlorophenyl)-5-(2-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98399010

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 162649900) is (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)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,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC(C)=C[C@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is ZPHMGASMXBCKNX-CEXWTWQISA-N. The full InChI is InChI=1S/C24H18ClNO5/c1-12(2)11-17-18-19(23(30)26(22(18)29)16-10-6-5-9-15(16)25)24(31-17)20(27)13-7-3-4-8-14(13)21(24)28/h3-11,17-19H,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 435.86 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylprop-1-enyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 162649900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).