(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid

C21H34O3Si — CID 101407480

IUPAC(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid
SMILESCC[Si](CC)(CC)O[C@@H](C/C=C/C(=O)O)[C@H](C)CCc1ccccc1
InChIInChI=1S/C21H34O3Si/c1-5-25(6-2,7-3)24-20(14-11-15-21(22)23)18(4)16-17-19-12-9-8-10-13-19/h8-13,15,18,20H,5-7,14,16-17H2,1-4H3,(H,22,23)/b15-11+/t18-,20+/m1/s1
InChIKeyZFMRGYVQKNHTFJ-JAGYYFLNSA-N
MW362.59 g/mol
LogP5.68
Rot. Bonds12

About (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid

(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid (PubChem CID 101407480) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid.

Molecular Properties

Compound Name(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid
PubChem CID101407480
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid
SMILESCC[Si](CC)(CC)O[C@@H](C/C=C/C(=O)O)[C@H](C)CCc1ccccc1
InChIInChI=1S/C21H34O3Si/c1-5-25(6-2,7-3)24-20(14-11-15-21(22)23)18(4)16-17-19-12-9-8-10-13-19/h8-13,15,18,20H,5-7,14,16-17H2,1-4H3,(H,22,23)/b15-11+/t18-,20+/m1/s1
InChIKeyZFMRGYVQKNHTFJ-JAGYYFLNSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid with MolForge

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Related Compounds

(2S,3R)-2-methyl-5-phenyl-3-triethylsilyloxypentanal
CID 10590802
(3R)-5-phenyl-3-triethylsilyloxypentanal
CID 87401786
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
(2S,3S)-2-methyl-5-phenyl-3-trimethylsilyloxypentanal
CID 102467698
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
3,4-dimethylhexylbenzene
CID 72602417
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
(2R,3R)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentan-1-ol
CID 71734812
(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 11824661
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid?
The IUPAC name of (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid (CID 101407480) is (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid.
What is the SMILES notation for (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid?
The canonical SMILES for (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid is CC[Si](CC)(CC)O[C@@H](C/C=C/C(=O)O)[C@H](C)CCc1ccccc1.
What is the InChIKey of (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid?
The InChIKey is ZFMRGYVQKNHTFJ-JAGYYFLNSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-5-25(6-2,7-3)24-20(14-11-15-21(22)23)18(4)16-17-19-12-9-8-10-13-19/h8-13,15,18,20H,5-7,14,16-17H2,1-4H3,(H,22,23)/b15-11+/t18-,20+/m1/s1.
What are the key properties of (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid?
(E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid has a molecular weight of 362.59 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6R)-6-methyl-8-phenyl-5-triethylsilyloxyoct-2-enoic acid is sourced from PubChem (CID 101407480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).