(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C25H31F3N2O4Si — CID 90973030

IUPAC(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N2O4Si/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/h9-11,14,31-32H,12-13H2,1-5,7-8H3/t14-,23?,24?/m0/s1
InChIKeyOLBXPXVJZUEQFG-SMTYRMSJSA-N
MW508.61 g/mol
LogP6.96
Rot. Bonds4

About (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90973030) has the molecular formula C25H31F3N2O4Si and a molecular weight of 508.61 g/mol. Its IUPAC name is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90973030
Molecular FormulaC25H31F3N2O4Si
Molecular Weight508.61 g/mol
Exact Mass508.20
IUPAC Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N2O4Si/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/h9-11,14,31-32H,12-13H2,1-5,7-8H3/t14-,23?,24?/m0/s1
InChIKeyOLBXPXVJZUEQFG-SMTYRMSJSA-N
XLogP6.96
TPSA68.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90973030) is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is OLBXPXVJZUEQFG-SMTYRMSJSA-N. The full InChI is InChI=1S/C25H31F3N2O4Si/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/h9-11,14,31-32H,12-13H2,1-5,7-8H3/t14-,23?,24?/m0/s1.
What are the key properties of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 508.61 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).