benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate

C33H50O5SSi — CID 171076994

IUPACbenzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate
SMILESC=Cc1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](C)(C)C(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C33H50O5SSi/c1-10-27-18-14-19-29(24-27)33(7,30(34)37-25-28-16-12-11-13-17-28)21-15-20-32(5,6)26-39(35,36)23-22-38-40(8,9)31(2,3)4/h10-14,16-19,24H,1,15,20-23,25-26H2,2-9H3/t33-/m1/s1
InChIKeyIPRKFONSLBEFDE-MGBGTMOVSA-N
MW586.91 g/mol
LogP7.96
Rot. Bonds15

About benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate

benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate (PubChem CID 171076994) has the molecular formula C33H50O5SSi and a molecular weight of 586.91 g/mol. Its IUPAC name is benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Namebenzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate
PubChem CID171076994
Molecular FormulaC33H50O5SSi
Molecular Weight586.91 g/mol
Exact Mass586.31
IUPAC Namebenzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate
SMILESC=Cc1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](C)(C)C(C)(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C33H50O5SSi/c1-10-27-18-14-19-29(24-27)33(7,30(34)37-25-28-16-12-11-13-17-28)21-15-20-32(5,6)26-39(35,36)23-22-38-40(8,9)31(2,3)4/h10-14,16-19,24H,1,15,20-23,25-26H2,2-9H3/t33-/m1/s1
InChIKeyIPRKFONSLBEFDE-MGBGTMOVSA-N
XLogP7.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate?
The IUPAC name of benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate (CID 171076994) is benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate.
What is the SMILES notation for benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate?
The canonical SMILES for benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate is C=Cc1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](C)(C)C(C)(C)C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate?
The InChIKey is IPRKFONSLBEFDE-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H50O5SSi/c1-10-27-18-14-19-29(24-27)33(7,30(34)37-25-28-16-12-11-13-17-28)21-15-20-32(5,6)26-39(35,36)23-22-38-40(8,9)31(2,3)4/h10-14,16-19,24H,1,15,20-23,25-26H2,2-9H3/t33-/m1/s1.
What are the key properties of benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate?
benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate has a molecular weight of 586.91 g/mol, XLogP of 7.96, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171076994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).