(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol

C23H40O3Si — CID 15396349

IUPAC(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)/C=C(\C)CO)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C23H40O3Si/c1-7-27(8-2,9-3)26-23(20(5)15-19(4)16-24)21(6)17-25-18-22-13-11-10-12-14-22/h10-15,20-21,23-24H,7-9,16-18H2,1-6H3/b19-15+/t20-,21-,23+/m0/s1
InChIKeyONWONYGTTYOHIH-WJBLZDQBSA-N
MW392.66 g/mol
LogP5.80
Rot. Bonds13

About (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol

(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol (PubChem CID 15396349) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol.

Molecular Properties

Compound Name(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
PubChem CID15396349
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Name(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
SMILESCC[Si](CC)(CC)O[C@H]([C@@H](C)/C=C(\C)CO)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C23H40O3Si/c1-7-27(8-2,9-3)26-23(20(5)15-19(4)16-24)21(6)17-25-18-22-13-11-10-12-14-22/h10-15,20-21,23-24H,7-9,16-18H2,1-6H3/b19-15+/t20-,21-,23+/m0/s1
InChIKeyONWONYGTTYOHIH-WJBLZDQBSA-N
XLogP5.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl (E,4S,5R,6S)-4,6-dimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733874
(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
(2R,3R)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentan-1-ol
CID 71734812
(3Z,6E,10R)-2,4,6,8,10-pentamethyl-11-phenylmethoxyundeca-3,6-diene-1,9-diol
CID 135008412
ethyl (E)-3-[(2S,3S)-3-[(2S,3S,4R,5S,6S)-4,6-dimethyl-7-phenylmethoxy-3,5-bis(triethylsilyloxy)heptan-2-yl]oxiran-2-yl]prop-2-enoate
CID 11104166
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
4-methyl-2-methylidene-5-phenylmethoxypentane-1,3-diol
CID 10513984

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
The IUPAC name of (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol (CID 15396349) is (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol.
What is the SMILES notation for (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
The canonical SMILES for (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol is CC[Si](CC)(CC)O[C@H]([C@@H](C)/C=C(\C)CO)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
The InChIKey is ONWONYGTTYOHIH-WJBLZDQBSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-7-27(8-2,9-3)26-23(20(5)15-19(4)16-24)21(6)17-25-18-22-13-11-10-12-14-22/h10-15,20-21,23-24H,7-9,16-18H2,1-6H3/b19-15+/t20-,21-,23+/m0/s1.
What are the key properties of (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol has a molecular weight of 392.66 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol is sourced from PubChem (CID 15396349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).