2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione

C33H45NO6Si — CID 158362401

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione
SMILESC=C[C@@H]1O[C@H](CC(CN2C(=O)c3ccccc3C2=O)O[Si](C)(C)C(C)(C)C)[C@H](C)C1COCc1ccc(OC)cc1
InChIInChI=1S/C33H45NO6Si/c1-9-29-28(21-38-20-23-14-16-24(37-6)17-15-23)22(2)30(39-29)18-25(40-41(7,8)33(3,4)5)19-34-31(35)26-12-10-11-13-27(26)32(34)36/h9-17,22,25,28-30H,1,18-21H2,2-8H3/t22-,25?,28?,29+,30-/m1/s1
InChIKeyGTKARJWIQFHMPW-AQCKGPIFSA-N
MW579.81 g/mol
LogP6.49
Rot. Bonds12

About 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione

2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione (PubChem CID 158362401) has the molecular formula C33H45NO6Si and a molecular weight of 579.81 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione
PubChem CID158362401
Molecular FormulaC33H45NO6Si
Molecular Weight579.81 g/mol
Exact Mass579.30
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione
SMILESC=C[C@@H]1O[C@H](CC(CN2C(=O)c3ccccc3C2=O)O[Si](C)(C)C(C)(C)C)[C@H](C)C1COCc1ccc(OC)cc1
InChIInChI=1S/C33H45NO6Si/c1-9-29-28(21-38-20-23-14-16-24(37-6)17-15-23)22(2)30(39-29)18-25(40-41(7,8)33(3,4)5)19-34-31(35)26-12-10-11-13-27(26)32(34)36/h9-17,22,25,28-30H,1,18-21H2,2-8H3/t22-,25?,28?,29+,30-/m1/s1
InChIKeyGTKARJWIQFHMPW-AQCKGPIFSA-N
XLogP6.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione (CID 158362401) is 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione is C=C[C@@H]1O[C@H](CC(CN2C(=O)c3ccccc3C2=O)O[Si](C)(C)C(C)(C)C)[C@H](C)C1COCc1ccc(OC)cc1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is GTKARJWIQFHMPW-AQCKGPIFSA-N. The full InChI is InChI=1S/C33H45NO6Si/c1-9-29-28(21-38-20-23-14-16-24(37-6)17-15-23)22(2)30(39-29)18-25(40-41(7,8)33(3,4)5)19-34-31(35)26-12-10-11-13-27(26)32(34)36/h9-17,22,25,28-30H,1,18-21H2,2-8H3/t22-,25?,28?,29+,30-/m1/s1.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione?
2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 579.81 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R,5S)-5-ethenyl-4-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 158362401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).