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

C27H18ClNO6 — CID 98133988

IUPAC(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H18ClNO6/c1-34-19-9-5-4-8-18(19)29-25(32)20-21(26(29)33)27(35-22(20)14-10-12-15(28)13-11-14)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyIBLDWEXCXNOAAC-FKBYEOEOSA-N
MW487.90 g/mol
LogP4.04
Rot. Bonds3

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

(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98133988) has the molecular formula C27H18ClNO6 and a molecular weight of 487.90 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)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-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98133988
Molecular FormulaC27H18ClNO6
Molecular Weight487.90 g/mol
Exact Mass487.08
IUPAC Name(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H18ClNO6/c1-34-19-9-5-4-8-18(19)29-25(32)20-21(26(29)33)27(35-22(20)14-10-12-15(28)13-11-14)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyIBLDWEXCXNOAAC-FKBYEOEOSA-N
XLogP4.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(2-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4616731
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124712768
(1R,3aR,6aR)-5-(2-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27871302
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51574848
(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
(1R,3aS,6aS)-5-(2-methoxyphenyl)-1-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124723567
(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
(1R,3aR,6aR)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27760686
(1S,3aR,6aS)-5-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6547771
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123058
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98109186

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)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-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98133988) is (1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)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-(4-chlorophenyl)-5-(2-methoxyphenyl)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-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of (1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is IBLDWEXCXNOAAC-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H18ClNO6/c1-34-19-9-5-4-8-18(19)29-25(32)20-21(26(29)33)27(35-22(20)14-10-12-15(28)13-11-14)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 487.90 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-(4-chlorophenyl)-5-(2-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98133988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).