(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

C27H18ClNO6 — CID 27760686

IUPAC(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
SMILESCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C27H18ClNO6/c1-34-17-12-6-14(7-13-17)22-20-21(26(33)29(25(20)32)16-10-8-15(28)9-11-16)27(35-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1
InChIKeyPDNGQAVQNRZYFD-FSSWDIPSSA-N
MW487.90 g/mol
LogP4.04
Rot. Bonds3

About (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

(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 (PubChem CID 27760686) has the molecular formula C27H18ClNO6 and a molecular weight of 487.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27760686
Molecular FormulaC27H18ClNO6
Molecular Weight487.90 g/mol
Exact Mass487.08
IUPAC Name(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
SMILESCOc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C27H18ClNO6/c1-34-17-12-6-14(7-13-17)22-20-21(26(33)29(25(20)32)16-10-8-15(28)9-11-16)27(35-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1
InChIKeyPDNGQAVQNRZYFD-FSSWDIPSSA-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-(4-methoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2840582
(1S,3aS,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99734860
5-(4-chlorophenyl)-1-(3-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3112157
(1R,3aS,6aS)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98172620
(1S,3aR,6aR)-5-[4-(4-chlorophenoxy)phenyl]-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108134
(1R,3aS,6aS)-5-(4-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124834509
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035
(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
(1S,3aR,6aR)-1-(2-fluorophenyl)-5-(4-methoxyphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6547422
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-(4-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 100805195
(1S,3aS,6aS)-1-(4-bromophenyl)-5-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98341403

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (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?
The InChIKey is PDNGQAVQNRZYFD-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H18ClNO6/c1-34-17-12-6-14(7-13-17)22-20-21(26(33)29(25(20)32)16-10-8-15(28)9-11-16)27(35-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 27760686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).