(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol

C21H36O3Si — CID 11824661

IUPAC(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
SMILESCC[Si](CC)(CC)O[C@@H](CCOCc1ccccc1)[C@@H](C)/C=C/CO
InChIInChI=1S/C21H36O3Si/c1-5-25(6-2,7-3)24-21(19(4)12-11-16-22)15-17-23-18-20-13-9-8-10-14-20/h8-14,19,21-22H,5-7,15-18H2,1-4H3/b12-11+/t19-,21-/m0/s1
InChIKeyOHTCWAPCDUKVNQ-ZKCNSREISA-N
MW364.60 g/mol
LogP5.17
Rot. Bonds13

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

(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol (PubChem CID 11824661) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol.

Molecular Properties

Compound Name(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
PubChem CID11824661
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
SMILESCC[Si](CC)(CC)O[C@@H](CCOCc1ccccc1)[C@@H](C)/C=C/CO
InChIInChI=1S/C21H36O3Si/c1-5-25(6-2,7-3)24-21(19(4)12-11-16-22)15-17-23-18-20-13-9-8-10-14-20/h8-14,19,21-22H,5-7,15-18H2,1-4H3/b12-11+/t19-,21-/m0/s1
InChIKeyOHTCWAPCDUKVNQ-ZKCNSREISA-N
XLogP5.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
(2R,3R)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentan-1-ol
CID 71734812
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
(2S,3S,4S,5S)-2,4-dimethyl-7-phenylmethoxy-5-triethylsilyloxyheptane-1,3-diol
CID 10927398
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
CID 11770840
(4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyheptanal
CID 11382954
triethyl-[(E)-2-methyl-10-phenylmethoxydec-5-en-3-yl]oxysilane
CID 102122621
[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane
CID 11017650
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
CID 10982856
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
5-phenylmethoxypent-2-ene-1,4-diol
CID 85308041

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
The IUPAC name of (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol (CID 11824661) is (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol.
What is the SMILES notation for (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
The canonical SMILES for (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol is CC[Si](CC)(CC)O[C@@H](CCOCc1ccccc1)[C@@H](C)/C=C/CO.
What is the InChIKey of (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
The InChIKey is OHTCWAPCDUKVNQ-ZKCNSREISA-N. The full InChI is InChI=1S/C21H36O3Si/c1-5-25(6-2,7-3)24-21(19(4)12-11-16-22)15-17-23-18-20-13-9-8-10-14-20/h8-14,19,21-22H,5-7,15-18H2,1-4H3/b12-11+/t19-,21-/m0/s1.
What are the key properties of (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol?
(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol has a molecular weight of 364.60 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol is sourced from PubChem (CID 11824661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).