(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol

C39H66O3SSi — CID 67391823

IUPAC(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol
SMILESCC(C)(C)SCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H66O3SSi/c1-38(2,3)43-32-26-18-16-14-12-10-8-7-9-11-13-15-17-25-31-41-33-35(40)34-42-44(39(4,5)6,36-27-21-19-22-28-36)37-29-23-20-24-30-37/h19-24,27-30,35,40H,7-18,25-26,31-34H2,1-6H3/t35-/m1/s1
InChIKeySGNCOTPEFDEEEW-PGUFJCEWSA-N
MW643.11 g/mol
LogP9.93
Rot. Bonds24

About (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol

(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol (PubChem CID 67391823) has the molecular formula C39H66O3SSi and a molecular weight of 643.11 g/mol. Its IUPAC name is (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol
PubChem CID67391823
Molecular FormulaC39H66O3SSi
Molecular Weight643.11 g/mol
Exact Mass642.45
IUPAC Name(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol
SMILESCC(C)(C)SCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H66O3SSi/c1-38(2,3)43-32-26-18-16-14-12-10-8-7-9-11-13-15-17-25-31-41-33-35(40)34-42-44(39(4,5)6,36-27-21-19-22-28-36)37-29-23-20-24-30-37/h19-24,27-30,35,40H,7-18,25-26,31-34H2,1-6H3/t35-/m1/s1
InChIKeySGNCOTPEFDEEEW-PGUFJCEWSA-N
XLogP9.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,8S)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]oxocan-2-yl]methanol
CID 10047328
1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]ethane-1,2-diol
CID 10341987
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
CID 134906130
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]ethane-1,2-diol
CID 178326391
Methyl 6-O-(t-butyldiphenylsilyl)-1-thio-beta-D-galactopyranoside
CID 10718325
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-hexadecoxypropan-2-ol
CID 14769040
1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-[(E)-3-phenylprop-2-enyl]sulfanylpropan-2-ol
CID 20804905
(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 57747713
1-[3-[[[3-[2-hydroxy-3-[(E)-3-phenylprop-2-enyl]sulfanylpropoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]-3-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanylbutan-2-ol
CID 58833485
(3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 60038008
(3R,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
CID 60038021

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol?
The IUPAC name of (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol (CID 67391823) is (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol is CC(C)(C)SCCCCCCCCCCCCCCCCOC[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol?
The InChIKey is SGNCOTPEFDEEEW-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H66O3SSi/c1-38(2,3)43-32-26-18-16-14-12-10-8-7-9-11-13-15-17-25-31-41-33-35(40)34-42-44(39(4,5)6,36-27-21-19-22-28-36)37-29-23-20-24-30-37/h19-24,27-30,35,40H,7-18,25-26,31-34H2,1-6H3/t35-/m1/s1.
What are the key properties of (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol?
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol has a molecular weight of 643.11 g/mol, XLogP of 9.93, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(16-tert-butylsulfanylhexadecoxy)propan-2-ol is sourced from PubChem (CID 67391823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).