3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol

C39H66O3S2Si — CID 164588443

IUPAC3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol
SMILESCC(C)(C)[Si](OC(CCCCCCCCSCCCO)CCCCCCCCSCCCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H66O3S2Si/c1-39(2,3)45(37-26-16-12-17-27-37,38-28-18-13-19-29-38)42-36(24-14-8-4-6-10-20-32-43-34-22-30-40)25-15-9-5-7-11-21-33-44-35-23-31-41/h12-13,16-19,26-29,36,40-41H,4-11,14-15,20-25,30-35H2,1-3H3
InChIKeyQOOJDGVNLSCOET-UHFFFAOYSA-N
MW675.17 g/mol
LogP9.62
Rot. Bonds28

About 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol

3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol (PubChem CID 164588443) has the molecular formula C39H66O3S2Si and a molecular weight of 675.17 g/mol. Its IUPAC name is 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol
PubChem CID164588443
Molecular FormulaC39H66O3S2Si
Molecular Weight675.17 g/mol
Exact Mass674.42
IUPAC Name3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol
SMILESCC(C)(C)[Si](OC(CCCCCCCCSCCCO)CCCCCCCCSCCCO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H66O3S2Si/c1-39(2,3)45(37-26-16-12-17-27-37,38-28-18-13-19-29-38)42-36(24-14-8-4-6-10-20-32-43-34-22-30-40)25-15-9-5-7-11-21-33-44-35-23-31-41/h12-13,16-19,26-29,36,40-41H,4-11,14-15,20-25,30-35H2,1-3H3
InChIKeyQOOJDGVNLSCOET-UHFFFAOYSA-N
XLogP9.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.17
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol (CID 164588443) is 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol is CC(C)(C)[Si](OC(CCCCCCCCSCCCO)CCCCCCCCSCCCO)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol?
The InChIKey is QOOJDGVNLSCOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O3S2Si/c1-39(2,3)45(37-26-16-12-17-27-37,38-28-18-13-19-29-38)42-36(24-14-8-4-6-10-20-32-43-34-22-30-40)25-15-9-5-7-11-21-33-44-35-23-31-41/h12-13,16-19,26-29,36,40-41H,4-11,14-15,20-25,30-35H2,1-3H3.
What are the key properties of 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol?
3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol has a molecular weight of 675.17 g/mol, XLogP of 9.62, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[tert-butyl(diphenyl)silyl]oxy-17-(3-hydroxypropylsulfanyl)heptadecyl]sulfanylpropan-1-ol is sourced from PubChem (CID 164588443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).