(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C24H29F3N2O5Si — CID 90765545

IUPAC(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H29F3N2O5Si/c1-21(2,3)35(7,8)33-18-17(30)22(4)15-16(23(18,5)34-22)20(32)29(19(15)31)12-9-10-14(28-6)13(11-12)24(25,26)27/h9-11,17-18,30-32H,1-5,7-8H3/t17-,18-,22?,23?/m1/s1
InChIKeyZMZXOFUJBICOHA-YUOVDFJASA-N
MW510.59 g/mol
LogP5.68
Rot. Bonds3

About (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90765545) has the molecular formula C24H29F3N2O5Si and a molecular weight of 510.59 g/mol. Its IUPAC name is (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90765545
Molecular FormulaC24H29F3N2O5Si
Molecular Weight510.59 g/mol
Exact Mass510.18
IUPAC Name(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C24H29F3N2O5Si/c1-21(2,3)35(7,8)33-18-17(30)22(4)15-16(23(18,5)34-22)20(32)29(19(15)31)12-9-10-14(28-6)13(11-12)24(25,26)27/h9-11,17-18,30-32H,1-5,7-8H3/t17-,18-,22?,23?/m1/s1
InChIKeyZMZXOFUJBICOHA-YUOVDFJASA-N
XLogP5.68
TPSA88.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90765545) is (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(C)OC3(C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is ZMZXOFUJBICOHA-YUOVDFJASA-N. The full InChI is InChI=1S/C24H29F3N2O5Si/c1-21(2,3)35(7,8)33-18-17(30)22(4)15-16(23(18,5)34-22)20(32)29(19(15)31)12-9-10-14(28-6)13(11-12)24(25,26)27/h9-11,17-18,30-32H,1-5,7-8H3/t17-,18-,22?,23?/m1/s1.
What are the key properties of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 510.59 g/mol, XLogP of 5.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90765545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).