(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

C27H25NO5 — CID 99736223

IUPAC(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
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C27H25NO5/c1-15-11-13-16(14-12-15)22-20-21(26(32)28(25(20)31)17-7-3-2-4-8-17)27(33-22)23(29)18-9-5-6-10-19(18)24(27)30/h5-6,9-14,17,20-22H,2-4,7-8H2,1H3/t20-,21-,22-/m1/s1
InChIKeyAWAWUILLUYUZGG-YPAWHYETSA-N
MW443.50 g/mol
LogP3.82
Rot. Bonds2

About (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

(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 (PubChem CID 99736223) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99736223
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(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
SMILESCc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C27H25NO5/c1-15-11-13-16(14-12-15)22-20-21(26(32)28(25(20)31)17-7-3-2-4-8-17)27(33-22)23(29)18-9-5-6-10-19(18)24(27)30/h5-6,9-14,17,20-22H,2-4,7-8H2,1H3/t20-,21-,22-/m1/s1
InChIKeyAWAWUILLUYUZGG-YPAWHYETSA-N
XLogP3.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.82
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is AWAWUILLUYUZGG-YPAWHYETSA-N. The full InChI is InChI=1S/C27H25NO5/c1-15-11-13-16(14-12-15)22-20-21(26(32)28(25(20)31)17-7-3-2-4-8-17)27(33-22)23(29)18-9-5-6-10-19(18)24(27)30/h5-6,9-14,17,20-22H,2-4,7-8H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.50 g/mol, XLogP of 3.82, 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-cyclohexyl-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 99736223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).