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

C22H23NO3 — CID 132599616

IUPAC(3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)[C@H]2Cc3ccccc3[C@](O)(c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C22H23NO3/c1-21(2,3)23-19(24)16-13-14-9-7-8-12-17(14)22(26,18(16)20(23)25)15-10-5-4-6-11-15/h4-12,16,18,26H,13H2,1-3H3/t16-,18+,22+/m0/s1
InChIKeyNGWVEGUNIXKUGH-AQOAWAETSA-N
MW349.43 g/mol
LogP2.88
Rot. Bonds1

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

(3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione (PubChem CID 132599616) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
PubChem CID132599616
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)[C@H]2Cc3ccccc3[C@](O)(c3ccccc3)[C@H]2C1=O
InChIInChI=1S/C22H23NO3/c1-21(2,3)23-19(24)16-13-14-9-7-8-12-17(14)22(26,18(16)20(23)25)15-10-5-4-6-11-15/h4-12,16,18,26H,13H2,1-3H3/t16-,18+,22+/m0/s1
InChIKeyNGWVEGUNIXKUGH-AQOAWAETSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The IUPAC name of (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione (CID 132599616) is (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The canonical SMILES for (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione is CC(C)(C)N1C(=O)[C@H]2Cc3ccccc3[C@](O)(c3ccccc3)[C@H]2C1=O.
What is the InChIKey of (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The InChIKey is NGWVEGUNIXKUGH-AQOAWAETSA-N. The full InChI is InChI=1S/C22H23NO3/c1-21(2,3)23-19(24)16-13-14-9-7-8-12-17(14)22(26,18(16)20(23)25)15-10-5-4-6-11-15/h4-12,16,18,26H,13H2,1-3H3/t16-,18+,22+/m0/s1.
What are the key properties of (3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
(3aS,4R,9aS)-2-tert-butyl-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione has a molecular weight of 349.43 g/mol, XLogP of 2.88, 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-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 132599616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).