(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H15NO3 — CID 99721737

IUPAC(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C16H15NO3/c1-15-8-9-16(2,20-15)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15-,16-/m0/s1
InChIKeyUWPNNSUMYZJALQ-VZAMPYOESA-N
MW269.30 g/mol
LogP1.91
Rot. Bonds1

About (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 99721737) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID99721737
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C16H15NO3/c1-15-8-9-16(2,20-15)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15-,16-/m0/s1
InChIKeyUWPNNSUMYZJALQ-VZAMPYOESA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 99721737) is (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@](C)(O1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UWPNNSUMYZJALQ-VZAMPYOESA-N. The full InChI is InChI=1S/C16H15NO3/c1-15-8-9-16(2,20-15)12-11(15)13(18)17(14(12)19)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t11-,12+,15-,16-/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99721737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).