(3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C25H29F3N2O4Si — CID 58745839

IUPAC(3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=C(CO[Si](C)(C)C(C)(C)C)C3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(7,8)33-13-14-12-23(4)18-19(24(14,5)34-23)21(32)30(20(18)31)15-9-10-17(29-6)16(11-15)25(26,27)28/h9-12,18-19H,13H2,1-5,7-8H3/t18-,19+,23?,24?/m1/s1
InChIKeyCUPRDDPSAKLYGR-AQUVGYMESA-N
MW506.60 g/mol
LogP5.87
Rot. Bonds4

About (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58745839) has the molecular formula C25H29F3N2O4Si and a molecular weight of 506.60 g/mol. Its IUPAC name is (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58745839
Molecular FormulaC25H29F3N2O4Si
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name(3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=C(CO[Si](C)(C)C(C)(C)C)C3(C)O2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(7,8)33-13-14-12-23(4)18-19(24(14,5)34-23)21(32)30(20(18)31)15-9-10-17(29-6)16(11-15)25(26,27)28/h9-12,18-19H,13H2,1-5,7-8H3/t18-,19+,23?,24?/m1/s1
InChIKeyCUPRDDPSAKLYGR-AQUVGYMESA-N
XLogP5.87
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 58745839) is (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=C(CO[Si](C)(C)C(C)(C)C)C3(C)O2)cc1C(F)(F)F.
What is the InChIKey of (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CUPRDDPSAKLYGR-AQUVGYMESA-N. The full InChI is InChI=1S/C25H29F3N2O4Si/c1-22(2,3)35(7,8)33-13-14-12-23(4)18-19(24(14,5)34-23)21(32)30(20(18)31)15-9-10-17(29-6)16(11-15)25(26,27)28/h9-12,18-19H,13H2,1-5,7-8H3/t18-,19+,23?,24?/m1/s1.
What are the key properties of (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 506.60 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58745839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).