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

C29H22FNO5 — CID 1212352

IUPAC(1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C29H22FNO5/c1-15(2)16-7-9-17(10-8-16)24-22-23(28(35)31(27(22)34)19-13-11-18(30)12-14-19)29(36-24)25(32)20-5-3-4-6-21(20)26(29)33/h3-15,22-24H,1-2H3/t22-,23-,24+/m1/s1
InChIKeyMNVNKWBDLWRIBB-SMIHKQSGSA-N
MW483.50 g/mol
LogP4.64
Rot. Bonds3

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

(1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 1212352) has the molecular formula C29H22FNO5 and a molecular weight of 483.50 g/mol. Its IUPAC name is (1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)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-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID1212352
Molecular FormulaC29H22FNO5
Molecular Weight483.50 g/mol
Exact Mass483.15
IUPAC Name(1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C29H22FNO5/c1-15(2)16-7-9-17(10-8-16)24-22-23(28(35)31(27(22)34)19-13-11-18(30)12-14-19)29(36-24)25(32)20-5-3-4-6-21(20)26(29)33/h3-15,22-24H,1-2H3/t22-,23-,24+/m1/s1
InChIKeyMNVNKWBDLWRIBB-SMIHKQSGSA-N
XLogP4.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.64
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 (1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)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-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 1212352) is (1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)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-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)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-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC(C)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is MNVNKWBDLWRIBB-SMIHKQSGSA-N. The full InChI is InChI=1S/C29H22FNO5/c1-15(2)16-7-9-17(10-8-16)24-22-23(28(35)31(27(22)34)19-13-11-18(30)12-14-19)29(36-24)25(32)20-5-3-4-6-21(20)26(29)33/h3-15,22-24H,1-2H3/t22-,23-,24+/m1/s1.
What are the key properties of (1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 483.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aR)-5-(4-fluorophenyl)-1-(4-propan-2-ylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 1212352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).