[(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate

C33H37NO7SSi — CID 132500471

IUPAC[(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OO[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H37NO7SSi/c1-21-27(39-31(37)22-15-9-7-10-16-22)28(40-41-43(5,6)33(2,3)4)26(32(38-21)42-23-17-11-8-12-18-23)34-29(35)24-19-13-14-20-25(24)30(34)36/h7-21,26-28,32H,1-6H3/t21-,26-,27-,28-,32+/m1/s1
InChIKeyMONXKHSMBLGOHB-FVVKKCTHSA-N
MW619.81 g/mol
LogP6.74
Rot. Bonds8

About [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate

[(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 132500471) has the molecular formula C33H37NO7SSi and a molecular weight of 619.81 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
PubChem CID132500471
Molecular FormulaC33H37NO7SSi
Molecular Weight619.81 g/mol
Exact Mass619.21
IUPAC Name[(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OO[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C33H37NO7SSi/c1-21-27(39-31(37)22-15-9-7-10-16-22)28(40-41-43(5,6)33(2,3)4)26(32(38-21)42-23-17-11-8-12-18-23)34-29(35)24-19-13-14-20-25(24)30(34)36/h7-21,26-28,32H,1-6H3/t21-,26-,27-,28-,32+/m1/s1
InChIKeyMONXKHSMBLGOHB-FVVKKCTHSA-N
XLogP6.74
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate (CID 132500471) is [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate is C[C@H]1O[C@@H](Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OO[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is MONXKHSMBLGOHB-FVVKKCTHSA-N. The full InChI is InChI=1S/C33H37NO7SSi/c1-21-27(39-31(37)22-15-9-7-10-16-22)28(40-41-43(5,6)33(2,3)4)26(32(38-21)42-23-17-11-8-12-18-23)34-29(35)24-19-13-14-20-25(24)30(34)36/h7-21,26-28,32H,1-6H3/t21-,26-,27-,28-,32+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
[(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 619.81 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]peroxy-5-(1,3-dioxoisoindol-2-yl)-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 132500471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).