2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione

C39H53NO6SSi2 — CID 132581530

IUPAC2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H53NO6SSi2/c1-38(2,3)48(7,8)44-26-31-33(46-49(9,10)39(4,5)6)34(43-25-27-19-13-11-14-20-27)32(37(45-31)47-28-21-15-12-16-22-28)40-35(41)29-23-17-18-24-30(29)36(40)42/h11-24,31-34,37H,25-26H2,1-10H3/t31-,32-,33+,34-,37+/m1/s1
InChIKeyJRDGYCNGMAVWCD-ASFASBMHSA-N
MW720.09 g/mol
LogP9.17
Rot. Bonds11

About 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione (PubChem CID 132581530) has the molecular formula C39H53NO6SSi2 and a molecular weight of 720.09 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
PubChem CID132581530
Molecular FormulaC39H53NO6SSi2
Molecular Weight720.09 g/mol
Exact Mass719.31
IUPAC Name2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H53NO6SSi2/c1-38(2,3)48(7,8)44-26-31-33(46-49(9,10)39(4,5)6)34(43-25-27-19-13-11-14-20-27)32(37(45-31)47-28-21-15-12-16-22-28)40-35(41)29-23-17-18-24-30(29)36(40)42/h11-24,31-34,37H,25-26H2,1-10H3/t31-,32-,33+,34-,37+/m1/s1
InChIKeyJRDGYCNGMAVWCD-ASFASBMHSA-N
XLogP9.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.09
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione (CID 132581530) is 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
The InChIKey is JRDGYCNGMAVWCD-ASFASBMHSA-N. The full InChI is InChI=1S/C39H53NO6SSi2/c1-38(2,3)48(7,8)44-26-31-33(46-49(9,10)39(4,5)6)34(43-25-27-19-13-11-14-20-27)32(37(45-31)47-28-21-15-12-16-22-28)40-35(41)29-23-17-18-24-30(29)36(40)42/h11-24,31-34,37H,25-26H2,1-10H3/t31-,32-,33+,34-,37+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione has a molecular weight of 720.09 g/mol, XLogP of 9.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxy-2-phenylsulfanyloxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 132581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).