(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol

C22H38O4Si — CID 134970527

IUPAC(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
SMILESC=C[C@H]([C@@H](O)CCOCc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-7-19(21(24)14-16-26-27(5,6)22(2,3)4)20(23)13-15-25-17-18-11-9-8-10-12-18/h7-12,19-21,23-24H,1,13-17H2,2-6H3/t19-,20+,21+/m1/s1
InChIKeyYXFHEKARUSQPDS-HKBOAZHASA-N
MW394.63 g/mol
LogP4.53
Rot. Bonds12

About (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol

(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol (PubChem CID 134970527) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol.

Molecular Properties

Compound Name(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
PubChem CID134970527
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol
SMILESC=C[C@H]([C@@H](O)CCOCc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O4Si/c1-7-19(21(24)14-16-26-27(5,6)22(2,3)4)20(23)13-15-25-17-18-11-9-8-10-12-18/h7-12,19-21,23-24H,1,13-17H2,2-6H3/t19-,20+,21+/m1/s1
InChIKeyYXFHEKARUSQPDS-HKBOAZHASA-N
XLogP4.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
(2R,3R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-phenylmethoxypentane-1,3-diol
CID 100966683
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 11425088
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutane-1,2-diol
CID 175760972
tert-butyl-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhept-6-enoxy]-dimethylsilane
CID 11113361
(2R)-4-[tert-butyl-methyl-(phenylmethoxymethyl)silyl]oxybutan-2-ol
CID 101190578
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
(1R,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylpentane-1,2,3-triol
CID 10853609
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
(2S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-6-en-2-ol
CID 24749437

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol?
The IUPAC name of (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol (CID 134970527) is (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol.
What is the SMILES notation for (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol?
The canonical SMILES for (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol is C=C[C@H]([C@@H](O)CCOCc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol?
The InChIKey is YXFHEKARUSQPDS-HKBOAZHASA-N. The full InChI is InChI=1S/C22H38O4Si/c1-7-19(21(24)14-16-26-27(5,6)22(2,3)4)20(23)13-15-25-17-18-11-9-8-10-12-18/h7-12,19-21,23-24H,1,13-17H2,2-6H3/t19-,20+,21+/m1/s1.
What are the key properties of (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol?
(3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol has a molecular weight of 394.63 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-7-phenylmethoxyheptane-3,5-diol is sourced from PubChem (CID 134970527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).