2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione

C31H33NO3Si — CID 58951233

IUPAC2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2N1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO3Si/c1-31(2,3)36(23-12-6-4-7-13-23,24-14-8-5-9-15-24)35-28-20-21-18-22(28)19-27(21)32-29(33)25-16-10-11-17-26(25)30(32)34/h4-17,21-22,27-28H,18-20H2,1-3H3/t21-,22-,27+,28+/m1/s1
InChIKeyJNHOCKUUIWGXGU-BIQRORRISA-N
MW495.70 g/mol
LogP5.03
Rot. Bonds5

About 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione

2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione (PubChem CID 58951233) has the molecular formula C31H33NO3Si and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
PubChem CID58951233
Molecular FormulaC31H33NO3Si
Molecular Weight495.70 g/mol
Exact Mass495.22
IUPAC Name2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2N1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33NO3Si/c1-31(2,3)36(23-12-6-4-7-13-23,24-14-8-5-9-15-24)35-28-20-21-18-22(28)19-27(21)32-29(33)25-16-10-11-17-26(25)30(32)34/h4-17,21-22,27-28H,18-20H2,1-3H3/t21-,22-,27+,28+/m1/s1
InChIKeyJNHOCKUUIWGXGU-BIQRORRISA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione
CID 131744158
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
benzyl N-[2-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxoisoindol-2-yl)cyclopentyl]carbamate
CID 142544416
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304
tert-butyl-[(1R,2R)-2,4-dimethylcyclopentyl]oxy-diphenylsilane
CID 158022147
2-[(1R,2R)-2-tri(propan-2-yl)silyloxycyclopropyl]isoindole-1,3-dione
CID 42637666
(1R,3R,4S,7R,8S,10S)-8-[tert-butyl(diphenyl)silyl]oxy-3-methyltricyclo[5.2.1.04,10]decan-2-one
CID 10574069
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681892
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione (CID 58951233) is 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione is CC(C)(C)[Si](O[C@H]1C[C@H]2C[C@@H]1C[C@@H]2N1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
The InChIKey is JNHOCKUUIWGXGU-BIQRORRISA-N. The full InChI is InChI=1S/C31H33NO3Si/c1-31(2,3)36(23-12-6-4-7-13-23,24-14-8-5-9-15-24)35-28-20-21-18-22(28)19-27(21)32-29(33)25-16-10-11-17-26(25)30(32)34/h4-17,21-22,27-28H,18-20H2,1-3H3/t21-,22-,27+,28+/m1/s1.
What are the key properties of 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione?
2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione has a molecular weight of 495.70 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione is sourced from PubChem (CID 58951233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).