(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione

C30H39NO3 — CID 132599623

IUPAC(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)cc([C@@]2(O)c3ccccc3C[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]32)c1
InChIInChI=1S/C30H39NO3/c1-27(2,3)19-15-20(28(4,5)6)17-21(16-19)30(34)23-13-11-10-12-18(23)14-22-24(30)26(33)31(25(22)32)29(7,8)9/h10-13,15-17,22,24,34H,14H2,1-9H3/t22-,24+,30+/m0/s1
InChIKeyYYMQHYLEFUXGBS-UKOGBCMFSA-N
MW461.65 g/mol
LogP5.47
Rot. Bonds1

About (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione

(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione (PubChem CID 132599623) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
PubChem CID132599623
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Name(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)cc([C@@]2(O)c3ccccc3C[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]32)c1
InChIInChI=1S/C30H39NO3/c1-27(2,3)19-15-20(28(4,5)6)17-21(16-19)30(34)23-13-11-10-12-18(23)14-22-24(30)26(33)31(25(22)32)29(7,8)9/h10-13,15-17,22,24,34H,14H2,1-9H3/t22-,24+,30+/m0/s1
InChIKeyYYMQHYLEFUXGBS-UKOGBCMFSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The IUPAC name of (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione (CID 132599623) is (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The canonical SMILES for (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione is CC(C)(C)c1cc(C(C)(C)C)cc([C@@]2(O)c3ccccc3C[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]32)c1.
What is the InChIKey of (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The InChIKey is YYMQHYLEFUXGBS-UKOGBCMFSA-N. The full InChI is InChI=1S/C30H39NO3/c1-27(2,3)19-15-20(28(4,5)6)17-21(16-19)30(34)23-13-11-10-12-18(23)14-22-24(30)26(33)31(25(22)32)29(7,8)9/h10-13,15-17,22,24,34H,14H2,1-9H3/t22-,24+,30+/m0/s1.
What are the key properties of (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
(3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione has a molecular weight of 461.65 g/mol, XLogP of 5.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9aS)-2-tert-butyl-4-(3,5-ditert-butylphenyl)-4-hydroxy-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 132599623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).