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

C18H15NO3 — CID 134954382

IUPAC(3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1Cc1ccccc1[C@]2(O)c1ccccc1
InChIInChI=1S/C18H15NO3/c20-16-13-10-11-6-4-5-9-14(11)18(22,15(13)17(21)19-16)12-7-2-1-3-8-12/h1-9,13,15,22H,10H2,(H,19,20,21)/t13-,15+,18+/m0/s1
InChIKeyZSAMQQRITRHWHJ-JCKWVBRZSA-N
MW293.32 g/mol
LogP1.37
Rot. Bonds1

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

(3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione (PubChem CID 134954382) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
PubChem CID134954382
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1Cc1ccccc1[C@]2(O)c1ccccc1
InChIInChI=1S/C18H15NO3/c20-16-13-10-11-6-4-5-9-14(11)18(22,15(13)17(21)19-16)12-7-2-1-3-8-12/h1-9,13,15,22H,10H2,(H,19,20,21)/t13-,15+,18+/m0/s1
InChIKeyZSAMQQRITRHWHJ-JCKWVBRZSA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
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)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The IUPAC name of (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione (CID 134954382) is (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The canonical SMILES for (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione is O=C1NC(=O)[C@H]2[C@@H]1Cc1ccccc1[C@]2(O)c1ccccc1.
What is the InChIKey of (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
The InChIKey is ZSAMQQRITRHWHJ-JCKWVBRZSA-N. The full InChI is InChI=1S/C18H15NO3/c20-16-13-10-11-6-4-5-9-14(11)18(22,15(13)17(21)19-16)12-7-2-1-3-8-12/h1-9,13,15,22H,10H2,(H,19,20,21)/t13-,15+,18+/m0/s1.
What are the key properties of (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione?
(3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione has a molecular weight of 293.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9aS)-4-hydroxy-4-phenyl-9,9a-dihydro-3aH-benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 134954382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).