[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate

C49H66O6S2Si — CID 11061864

IUPAC[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate
SMILESCC(C)[Si](O[C@H](C[C@@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C[C@H](OCc1ccccc1)C(C)(C)C1SCCS1)(C(C)C)C(C)C
InChIInChI=1S/C49H66O6S2Si/c1-35(2)58(36(3)4,37(5)6)55-43(33-44(48(7,8)47-56-29-30-57-47)53-34-38-21-13-9-14-22-38)31-42(50)32-45(51)54-46(39-23-15-10-16-24-39)49(52,40-25-17-11-18-26-40)41-27-19-12-20-28-41/h9-28,35-37,42-44,46-47,50,52H,29-34H2,1-8H3/t42-,43-,44+,46+/m1/s1
InChIKeyXMEUHVMIVBFZST-JMSRHROSSA-N
MW843.28 g/mol
LogP11.72
Rot. Bonds21

About [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate

[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate (PubChem CID 11061864) has the molecular formula C49H66O6S2Si and a molecular weight of 843.28 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate
PubChem CID11061864
Molecular FormulaC49H66O6S2Si
Molecular Weight843.28 g/mol
Exact Mass842.41
IUPAC Name[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate
SMILESCC(C)[Si](O[C@H](C[C@@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C[C@H](OCc1ccccc1)C(C)(C)C1SCCS1)(C(C)C)C(C)C
InChIInChI=1S/C49H66O6S2Si/c1-35(2)58(36(3)4,37(5)6)55-43(33-44(48(7,8)47-56-29-30-57-47)53-34-38-21-13-9-14-22-38)31-42(50)32-45(51)54-46(39-23-15-10-16-24-39)49(52,40-25-17-11-18-26-40)41-27-19-12-20-28-41/h9-28,35-37,42-44,46-47,50,52H,29-34H2,1-8H3/t42-,43-,44+,46+/m1/s1
InChIKeyXMEUHVMIVBFZST-JMSRHROSSA-N
XLogP11.72
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.28
LogP ≤ 511.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate with MolForge

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Related Compounds

[(1R)-2-hydroxy-1,2,2-triphenylethyl] (3S,5R)-3-hydroxy-5-(2-methoxyethoxymethoxy)hexanoate
CID 14201848
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
propan-2-yl (3R)-6-chloro-5-hydroxy-3-phenylmethoxyhexanoate
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(3S,5R,7R)-5-[tert-butyl(diphenyl)silyl]oxy-7-phenylmethoxyoctane-1,3-diol
CID 134841075
dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327
(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
CID 175615578
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
benzyl (3S)-3-hydroxypentanoate
CID 131888436
1-phenylmethoxyethanol;propane-1,2,3-triol
CID 157415371
(2S)-2-(1-hydroxyethenoxy)-1,1,2-triphenylethanol
CID 14061039
3-(1-azabicyclo[2.2.2]octan-4-yl)-1,1-diphenyl-2-phenylmethoxypropan-1-ol
CID 174188222

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate?
The IUPAC name of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate (CID 11061864) is [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate.
What is the SMILES notation for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate?
The canonical SMILES for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate is CC(C)[Si](O[C@H](C[C@@H](O)CC(=O)O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1)C[C@H](OCc1ccccc1)C(C)(C)C1SCCS1)(C(C)C)C(C)C.
What is the InChIKey of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate?
The InChIKey is XMEUHVMIVBFZST-JMSRHROSSA-N. The full InChI is InChI=1S/C49H66O6S2Si/c1-35(2)58(36(3)4,37(5)6)55-43(33-44(48(7,8)47-56-29-30-57-47)53-34-38-21-13-9-14-22-38)31-42(50)32-45(51)54-46(39-23-15-10-16-24-39)49(52,40-25-17-11-18-26-40)41-27-19-12-20-28-41/h9-28,35-37,42-44,46-47,50,52H,29-34H2,1-8H3/t42-,43-,44+,46+/m1/s1.
What are the key properties of [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate?
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate has a molecular weight of 843.28 g/mol, XLogP of 11.72, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1,2,2-triphenylethyl] (3R,5R,7S)-8-(1,3-dithiolan-2-yl)-3-hydroxy-8-methyl-7-phenylmethoxy-5-tri(propan-2-yl)silyloxynonanoate is sourced from PubChem (CID 11061864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).