(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid

C26H36O3Si — CID 16726667

IUPAC(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
SMILESC/C(=C\[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](C)C(=O)O
InChIInChI=1S/C26H36O3Si/c1-20(18-22(3)25(27)28)17-21(2)19-29-30(26(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17,21-22H,18-19H2,1-6H3,(H,27,28)/b20-17+/t21-,22-/m0/s1
InChIKeyPYQWOBIMNFZKFG-XPYBYMAJSA-N
MW424.66 g/mol
LogP5.26
Rot. Bonds9

About (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid

(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid (PubChem CID 16726667) has the molecular formula C26H36O3Si and a molecular weight of 424.66 g/mol. Its IUPAC name is (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid.

Molecular Properties

Compound Name(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
PubChem CID16726667
Molecular FormulaC26H36O3Si
Molecular Weight424.66 g/mol
Exact Mass424.24
IUPAC Name(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
SMILESC/C(=C\[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](C)C(=O)O
InChIInChI=1S/C26H36O3Si/c1-20(18-22(3)25(27)28)17-21(2)19-29-30(26(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17,21-22H,18-19H2,1-6H3,(H,27,28)/b20-17+/t21-,22-/m0/s1
InChIKeyPYQWOBIMNFZKFG-XPYBYMAJSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.66
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-en-1-ol
CID 134980373
[(Z)-4-bromo-4-fluoro-2-methylbut-3-enoxy]-tert-butyl-diphenylsilane
CID 23237174
[(Z,2S)-4-(bromomethyl)-2-methylhex-3-enoxy]-tert-butyl-diphenylsilane
CID 11374218
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
CID 87903767
5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-3-oxopentanoic acid
CID 22100308
3-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropanoic acid
CID 168947861
N-[(Z,4S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-2,7-dimethyloct-5-en-4-yl]-2,2,2-trichloroacetamide
CID 53360567
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
tert-butyl-diphenyl-[(Z,2R)-5,5,5-trifluoro-2-methylpent-3-enoxy]silane
CID 150355480

Frequently Asked Questions

What is the IUPAC name of (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid?
The IUPAC name of (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid (CID 16726667) is (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid.
What is the SMILES notation for (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid?
The canonical SMILES for (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid is C/C(=C\[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](C)C(=O)O.
What is the InChIKey of (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid?
The InChIKey is PYQWOBIMNFZKFG-XPYBYMAJSA-N. The full InChI is InChI=1S/C26H36O3Si/c1-20(18-22(3)25(27)28)17-21(2)19-29-30(26(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17,21-22H,18-19H2,1-6H3,(H,27,28)/b20-17+/t21-,22-/m0/s1.
What are the key properties of (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid?
(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid has a molecular weight of 424.66 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid is sourced from PubChem (CID 16726667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).