2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione

C29H38N2O5Si — CID 101130988

IUPAC2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione
SMILESCC(C)[Si](O[C@@H](C)[C@H]1NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C29H38N2O5Si/c1-17(2)37(18(3)4,19(5)6)36-20(7)27-30-26(32)24(25(35-27)21-13-9-8-10-14-21)31-28(33)22-15-11-12-16-23(22)29(31)34/h8-20,24-25,27H,1-7H3,(H,30,32)/t20-,24-,25+,27-/m0/s1
InChIKeyKAGXYZNVCGGEAB-NIXYAPBQSA-N
MW522.72 g/mol
LogP5.45
Rot. Bonds8

About 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione

2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione (PubChem CID 101130988) has the molecular formula C29H38N2O5Si and a molecular weight of 522.72 g/mol. Its IUPAC name is 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione
PubChem CID101130988
Molecular FormulaC29H38N2O5Si
Molecular Weight522.72 g/mol
Exact Mass522.25
IUPAC Name2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione
SMILESCC(C)[Si](O[C@@H](C)[C@H]1NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2)O1)(C(C)C)C(C)C
InChIInChI=1S/C29H38N2O5Si/c1-17(2)37(18(3)4,19(5)6)36-20(7)27-30-26(32)24(25(35-27)21-13-9-8-10-14-21)31-28(33)22-15-11-12-16-23(22)29(31)34/h8-20,24-25,27H,1-7H3,(H,30,32)/t20-,24-,25+,27-/m0/s1
InChIKeyKAGXYZNVCGGEAB-NIXYAPBQSA-N
XLogP5.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione (CID 101130988) is 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione is CC(C)[Si](O[C@@H](C)[C@H]1NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](c2ccccc2)O1)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione?
The InChIKey is KAGXYZNVCGGEAB-NIXYAPBQSA-N. The full InChI is InChI=1S/C29H38N2O5Si/c1-17(2)37(18(3)4,19(5)6)36-20(7)27-30-26(32)24(25(35-27)21-13-9-8-10-14-21)31-28(33)22-15-11-12-16-23(22)29(31)34/h8-20,24-25,27H,1-7H3,(H,30,32)/t20-,24-,25+,27-/m0/s1.
What are the key properties of 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione?
2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione has a molecular weight of 522.72 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,6R)-4-oxo-6-phenyl-2-[(1S)-1-tri(propan-2-yl)silyloxyethyl]-1,3-oxazinan-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 101130988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).