(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol

C21H36O3Si — CID 101339691

IUPAC(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
SMILESC/C(=C\[C@H](O)[C@H](C)OCc1ccccc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-17(13-14-24-25(6,7)21(3,4)5)15-20(22)18(2)23-16-19-11-9-8-10-12-19/h8-12,15,18,20,22H,13-14,16H2,1-7H3/b17-15+/t18-,20-/m0/s1
InChIKeyFCJVEPIYWUAZKN-ZAJNYPRISA-N
MW364.60 g/mol
LogP5.31
Rot. Bonds9

About (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol

(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol (PubChem CID 101339691) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
PubChem CID101339691
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol
SMILESC/C(=C\[C@H](O)[C@H](C)OCc1ccccc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-17(13-14-24-25(6,7)21(3,4)5)15-20(22)18(2)23-16-19-11-9-8-10-12-19/h8-12,15,18,20,22H,13-14,16H2,1-7H3/b17-15+/t18-,20-/m0/s1
InChIKeyFCJVEPIYWUAZKN-ZAJNYPRISA-N
XLogP5.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.31
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

(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
(E,2S,3R)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethylhept-4-en-3-ol
CID 101339681
(2Z,4S,5S,6E)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,7-trimethylnona-2,6-dienal
CID 46180290
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
CID 10546896
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437
tert-butyl-dimethyl-[(2S,3S)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333550
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhept-6-enoxy]-dimethylsilane
CID 11113361
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol?
The IUPAC name of (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol (CID 101339691) is (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol.
What is the SMILES notation for (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol?
The canonical SMILES for (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol is C/C(=C\[C@H](O)[C@H](C)OCc1ccccc1)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol?
The InChIKey is FCJVEPIYWUAZKN-ZAJNYPRISA-N. The full InChI is InChI=1S/C21H36O3Si/c1-17(13-14-24-25(6,7)21(3,4)5)15-20(22)18(2)23-16-19-11-9-8-10-12-19/h8-12,15,18,20,22H,13-14,16H2,1-7H3/b17-15+/t18-,20-/m0/s1.
What are the key properties of (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol?
(E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol has a molecular weight of 364.60 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyhept-4-en-3-ol is sourced from PubChem (CID 101339691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).