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

C27H32N2O4Si — CID 90899223

IUPAC7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)CCC3O2)c2ccccc12
InChIInChI=1S/C27H32N2O4Si/c1-26(2,3)34(5,6)32-16-15-27-14-13-21(33-27)22-23(27)25(31)29(24(22)30)20-12-11-19(28-4)17-9-7-8-10-18(17)20/h7-12,21,30-31H,13-16H2,1-3,5-6H3
InChIKeySZCYUJQWNFSFLL-UHFFFAOYSA-N
MW476.65 g/mol
LogP7.06
Rot. Bonds5

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

7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 90899223) has the molecular formula C27H32N2O4Si and a molecular weight of 476.65 g/mol. Its IUPAC name is 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID90899223
Molecular FormulaC27H32N2O4Si
Molecular Weight476.65 g/mol
Exact Mass476.21
IUPAC Name7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)CCC3O2)c2ccccc12
InChIInChI=1S/C27H32N2O4Si/c1-26(2,3)34(5,6)32-16-15-27-14-13-21(33-27)22-23(27)25(31)29(24(22)30)20-12-11-19(28-4)17-9-7-8-10-18(17)20/h7-12,21,30-31H,13-16H2,1-3,5-6H3
InChIKeySZCYUJQWNFSFLL-UHFFFAOYSA-N
XLogP7.06
TPSA68.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 57.06
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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Related Compounds

(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
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol
CID 136650245
4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90829307
5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90877756
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol
CID 90794733
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenyloxolan-2-ol
CID 102285704
(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58745955
(3aS,7aR)-2-(4-isocyanonaphthalen-1-yl)-4-methyl-7-[2-[(6-methyl-1,2-benzoxazol-3-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58757274
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91197568
(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
4-[(3aS,7aR)-4-(2-cyanoethyl)-7-(2-hydroxyethyl)-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile;(3aR,7aS)-4-(2-hydroxyethyl)-2-(4-isocyanonaphthalen-1-yl)-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 158620461

Frequently Asked Questions

What is the IUPAC name of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (CID 90899223) is 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)CCC3O2)c2ccccc12.
What is the InChIKey of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is SZCYUJQWNFSFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4Si/c1-26(2,3)34(5,6)32-16-15-27-14-13-21(33-27)22-23(27)25(31)29(24(22)30)20-12-11-19(28-4)17-9-7-8-10-18(17)20/h7-12,21,30-31H,13-16H2,1-3,5-6H3.
What are the key properties of 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol has a molecular weight of 476.65 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90899223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).