(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid

C27H48O6SSi — CID 174263873

IUPAC(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
SMILESC[C@@H](O)Cc1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](C)(C)C(C)(C)C)C(=O)O)c1
InChIInChI=1S/C27H48O6SSi/c1-21(28)18-22-12-10-13-23(19-22)27(7,24(29)30)15-11-14-26(5,6)20-34(31,32)17-16-33-35(8,9)25(2,3)4/h10,12-13,19,21,28H,11,14-18,20H2,1-9H3,(H,29,30)/t21-,27-/m1/s1
InChIKeyWVSUMJGUXPYDED-JIPXPUAJSA-N
MW528.83 g/mol
LogP5.59
Rot. Bonds14

About (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid

(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid (PubChem CID 174263873) has the molecular formula C27H48O6SSi and a molecular weight of 528.83 g/mol. Its IUPAC name is (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
PubChem CID174263873
Molecular FormulaC27H48O6SSi
Molecular Weight528.83 g/mol
Exact Mass528.29
IUPAC Name(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
SMILESC[C@@H](O)Cc1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](C)(C)C(C)(C)C)C(=O)O)c1
InChIInChI=1S/C27H48O6SSi/c1-21(28)18-22-12-10-13-23(19-22)27(7,24(29)30)15-11-14-26(5,6)20-34(31,32)17-16-33-35(8,9)25(2,3)4/h10,12-13,19,21,28H,11,14-18,20H2,1-9H3,(H,29,30)/t21-,27-/m1/s1
InChIKeyWVSUMJGUXPYDED-JIPXPUAJSA-N
XLogP5.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-(3-ethenylphenyl)-2,6,6-trimethylheptanoate
CID 171076994
7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
CID 171077891
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 117286468
[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonylmethyl]phenyl]-bis(4-methoxyphenyl)methanol
CID 11135454
6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid
CID 176852524
tert-butyl N-[[7-(2-hydroxyethylsulfanyl)-2-[3-(3-methoxy-2-methylpropyl)phenyl]-2,6,6-trimethylheptanoyl]amino]-N-methylcarbamate
CID 171076081
2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
CID 68632643
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid?
The IUPAC name of (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid (CID 174263873) is (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid.
What is the SMILES notation for (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid?
The canonical SMILES for (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid is C[C@@H](O)Cc1cccc([C@@](C)(CCCC(C)(C)CS(=O)(=O)CCO[Si](C)(C)C(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid?
The InChIKey is WVSUMJGUXPYDED-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H48O6SSi/c1-21(28)18-22-12-10-13-23(19-22)27(7,24(29)30)15-11-14-26(5,6)20-34(31,32)17-16-33-35(8,9)25(2,3)4/h10,12-13,19,21,28H,11,14-18,20H2,1-9H3,(H,29,30)/t21-,27-/m1/s1.
What are the key properties of (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid?
(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid has a molecular weight of 528.83 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid is sourced from PubChem (CID 174263873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).