tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane

C41H52O5Si — CID 102185487

IUPACtert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC[C@]2(CC[C@@H]([C@@H]3O[C@@]3(C)CC#CCOCc3ccccc3)O2)O1
InChIInChI=1S/C41H52O5Si/c1-32(30-43-47(39(2,3)4,34-20-11-7-12-21-34)35-22-13-8-14-23-35)36-24-17-27-41(44-36)28-25-37(45-41)38-40(5,46-38)26-15-16-29-42-31-33-18-9-6-10-19-33/h6-14,18-23,32,36-38H,17,24-31H2,1-5H3/t32-,36-,37-,38-,40-,41-/m0/s1
InChIKeyPQOBYIXZUAFFFR-KAURGSMTSA-N
MW652.95 g/mol
LogP7.41
Rot. Bonds11

About tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane

tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane (PubChem CID 102185487) has the molecular formula C41H52O5Si and a molecular weight of 652.95 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane
PubChem CID102185487
Molecular FormulaC41H52O5Si
Molecular Weight652.95 g/mol
Exact Mass652.36
IUPAC Nametert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC[C@]2(CC[C@@H]([C@@H]3O[C@@]3(C)CC#CCOCc3ccccc3)O2)O1
InChIInChI=1S/C41H52O5Si/c1-32(30-43-47(39(2,3)4,34-20-11-7-12-21-34)35-22-13-8-14-23-35)36-24-17-27-41(44-36)28-25-37(45-41)38-40(5,46-38)26-15-16-29-42-31-33-18-9-6-10-19-33/h6-14,18-23,32,36-38H,17,24-31H2,1-5H3/t32-,36-,37-,38-,40-,41-/m0/s1
InChIKeyPQOBYIXZUAFFFR-KAURGSMTSA-N
XLogP7.41
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.95
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-[(2R,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-[(4-methoxyphenyl)methoxy]oxan-2-yl]-2-hydroxybutyl] 2,2-dimethylpropanoate
CID 11445384
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-[(2S)-2-(oxan-2-yloxy)-3-phenylmethoxypropoxy]-diphenylsilane
CID 10885655
tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
tert-butyl-[[(2R,3S,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
CID 135055431
(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)oxiran-2-yl]propan-1-ol
CID 11752701
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
CID 10370431
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxan-2-yl]ethanol
CID 15318695

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane (CID 102185487) is tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CCC[C@]2(CC[C@@H]([C@@H]3O[C@@]3(C)CC#CCOCc3ccccc3)O2)O1.
What is the InChIKey of tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane?
The InChIKey is PQOBYIXZUAFFFR-KAURGSMTSA-N. The full InChI is InChI=1S/C41H52O5Si/c1-32(30-43-47(39(2,3)4,34-20-11-7-12-21-34)35-22-13-8-14-23-35)36-24-17-27-41(44-36)28-25-37(45-41)38-40(5,46-38)26-15-16-29-42-31-33-18-9-6-10-19-33/h6-14,18-23,32,36-38H,17,24-31H2,1-5H3/t32-,36-,37-,38-,40-,41-/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane?
tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane has a molecular weight of 652.95 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-[(2S,5S,7S)-2-[(2S,3S)-3-methyl-3-(4-phenylmethoxybut-2-ynyl)oxiran-2-yl]-1,6-dioxaspiro[4.5]decan-7-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 102185487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).