(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol

C26H38O4Si — CID 102359396

IUPAC(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)[C@@H](/C=C/CO)OCc1ccccc1
InChIInChI=1S/C26H38O4Si/c1-26(2,3)31(4,5)30-25(21-28-19-22-13-8-6-9-14-22)24(17-12-18-27)29-20-23-15-10-7-11-16-23/h6-17,24-25,27H,18-21H2,1-5H3/b17-12+/t24-,25-/m1/s1
InChIKeyNSHUXCOBVANJNE-CHPXNICDSA-N
MW442.67 g/mol
LogP5.73
Rot. Bonds12

About (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol

(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol (PubChem CID 102359396) has the molecular formula C26H38O4Si and a molecular weight of 442.67 g/mol. Its IUPAC name is (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol.

Molecular Properties

Compound Name(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
PubChem CID102359396
Molecular FormulaC26H38O4Si
Molecular Weight442.67 g/mol
Exact Mass442.25
IUPAC Name(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)[C@@H](/C=C/CO)OCc1ccccc1
InChIInChI=1S/C26H38O4Si/c1-26(2,3)31(4,5)30-25(21-28-19-22-13-8-6-9-14-22)24(17-12-18-27)29-20-23-15-10-7-11-16-23/h6-17,24-25,27H,18-21H2,1-5H3/b17-12+/t24-,25-/m1/s1
InChIKeyNSHUXCOBVANJNE-CHPXNICDSA-N
XLogP5.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 135036464
(2E,6E)-4,5-bis(phenylmethoxy)octa-2,6-diene-1,8-diol
CID 6393557
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
CID 90855884
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(Z,2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylmethoxyhex-4-enal
CID 10027466
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
The IUPAC name of (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol (CID 102359396) is (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol.
What is the SMILES notation for (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
The canonical SMILES for (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)[C@@H](/C=C/CO)OCc1ccccc1.
What is the InChIKey of (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
The InChIKey is NSHUXCOBVANJNE-CHPXNICDSA-N. The full InChI is InChI=1S/C26H38O4Si/c1-26(2,3)31(4,5)30-25(21-28-19-22-13-8-6-9-14-22)24(17-12-18-27)29-20-23-15-10-7-11-16-23/h6-17,24-25,27H,18-21H2,1-5H3/b17-12+/t24-,25-/m1/s1.
What are the key properties of (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol?
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol has a molecular weight of 442.67 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol is sourced from PubChem (CID 102359396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).