(5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol

C28H34N2O6Si — CID 91517053

About (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol

(5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol (PubChem CID 91517053) has the molecular formula C28H34N2O6Si and a molecular weight of 522.67 g/mol. Its IUPAC name is (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol.

Molecular Properties

• Compound Name: (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol
• PubChem CID: 91517053
• Molecular Formula: C28H34N2O6Si
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.22
• IUPAC Name: (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol
• SMILES: [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)OC3(C)C(O)[C@@H]2O)c2ccccc12
• InChI: InChI=1S/C28H34N2O6Si/c1-26(2,3)37(6,7)35-15-14-28-21-20(27(4,36-28)22(31)23(28)32)24(33)30(25(21)34)19-13-12-18(29-5)16-10-8-9-11-17(16)19/h8-13,22-23,31-34H,14-15H2,1-4,6-7H3/t22?,23-,27?,28?/m0/s1
• InChIKey: WFFUFPVWZMQDRS-OBMZIPTRSA-N
• XLogP: 5.18
• TPSA: 108.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol?

The IUPAC name of (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol (CID 91517053) is (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol.

What is the SMILES notation for (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol?

The canonical SMILES for (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)OC3(C)C(O)[C@@H]2O)c2ccccc12.

What is the InChIKey of (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol?

The InChIKey is WFFUFPVWZMQDRS-OBMZIPTRSA-N. The full InChI is InChI=1S/C28H34N2O6Si/c1-26(2,3)37(6,7)35-15-14-28-21-20(27(4,36-28)22(31)23(28)32)24(33)30(25(21)34)19-13-12-18(29-5)16-10-8-9-11-17(16)19/h8-13,22-23,31-34H,14-15H2,1-4,6-7H3/t22?,23-,27?,28?/m0/s1.

What are the key properties of (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol?

(5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol has a molecular weight of 522.67 g/mol, XLogP of 5.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol is sourced from PubChem (CID 91517053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).