[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate

C28H38O6Si — CID 10696666

IUPAC[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC=C(C[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)c1ccccc1)[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C28H38O6Si/c1-21(22(2)32-20-31-17-18-35(4,5)6)19-26(24-13-9-7-10-14-24)34-28(30)27(33-23(3)29)25-15-11-8-12-16-25/h7-16,22,26-27H,1,17-20H2,2-6H3/t22-,26+,27+/m1/s1
InChIKeyIZYGAYSKIGJGHW-ICTDUYRTSA-N
MW498.69 g/mol
LogP6.24
Rot. Bonds14

About [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate

[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 10696666) has the molecular formula C28H38O6Si and a molecular weight of 498.69 g/mol. Its IUPAC name is [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID10696666
Molecular FormulaC28H38O6Si
Molecular Weight498.69 g/mol
Exact Mass498.24
IUPAC Name[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESC=C(C[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)c1ccccc1)[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C28H38O6Si/c1-21(22(2)32-20-31-17-18-35(4,5)6)19-26(24-13-9-7-10-14-24)34-28(30)27(33-23(3)29)25-15-11-8-12-16-25/h7-16,22,26-27H,1,17-20H2,2-6H3/t22-,26+,27+/m1/s1
InChIKeyIZYGAYSKIGJGHW-ICTDUYRTSA-N
XLogP6.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,4R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylidene-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10768350
(2R)-2-(2-trimethylsilylethoxymethoxy)propanoic acid
CID 10775311
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate
CID 100931159
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
methyl (2S,9R)-2-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)decanoate
CID 11732882

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate (CID 10696666) is [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate is C=C(C[C@H](OC(=O)[C@@H](OC(C)=O)c1ccccc1)c1ccccc1)[C@@H](C)OCOCC[Si](C)(C)C.
What is the InChIKey of [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is IZYGAYSKIGJGHW-ICTDUYRTSA-N. The full InChI is InChI=1S/C28H38O6Si/c1-21(22(2)32-20-31-17-18-35(4,5)6)19-26(24-13-9-7-10-14-24)34-28(30)27(33-23(3)29)25-15-11-8-12-16-25/h7-16,22,26-27H,1,17-20H2,2-6H3/t22-,26+,27+/m1/s1.
What are the key properties of [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate?
[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 498.69 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10696666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).