4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol

C27H32N2O6Si — CID 90794733

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol
SMILESCC12C=CC(CCO[Si](C)(C)C(C)(C)C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C27H32N2O6Si/c1-25(2,3)36(5,6)34-16-15-27-14-13-26(4,35-27)21-22(27)24(31)28(23(21)30)19-11-12-20(29(32)33)18-10-8-7-9-17(18)19/h7-14,30-31H,15-16H2,1-6H3
InChIKeyMDOGNACSCNRYQZ-UHFFFAOYSA-N
MW508.65 g/mol
LogP6.37
Rot. Bonds6

About 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol (PubChem CID 90794733) has the molecular formula C27H32N2O6Si and a molecular weight of 508.65 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol
PubChem CID90794733
Molecular FormulaC27H32N2O6Si
Molecular Weight508.65 g/mol
Exact Mass508.20
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol
SMILESCC12C=CC(CCO[Si](C)(C)C(C)(C)C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C27H32N2O6Si/c1-25(2,3)36(5,6)34-16-15-27-14-13-26(4,35-27)21-22(27)24(31)28(23(21)30)19-11-12-20(29(32)33)18-10-8-7-9-17(18)19/h7-14,30-31H,15-16H2,1-6H3
InChIKeyMDOGNACSCNRYQZ-UHFFFAOYSA-N
XLogP6.37
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol (CID 90794733) is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol is CC12C=CC(CCO[Si](C)(C)C(C)(C)C)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol?
The InChIKey is MDOGNACSCNRYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6Si/c1-25(2,3)36(5,6)34-16-15-27-14-13-26(4,35-27)21-22(27)24(31)28(23(21)30)19-11-12-20(29(32)33)18-10-8-7-9-17(18)19/h7-14,30-31H,15-16H2,1-6H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol?
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol has a molecular weight of 508.65 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90794733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).