tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane

C45H74O7Si2 — CID 24866404

IUPACtert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane
SMILESC#C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCOCc2ccc(OC)cc2)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C45H74O7Si2/c1-15-34(2)43(49-33-36-21-25-38(47-10)26-22-36)31-42(52-54(13,14)45(6,7)8)30-41(51-53(11,12)44(3,4)5)29-40-18-16-17-39(50-40)27-28-48-32-35-19-23-37(46-9)24-20-35/h1,19-26,34,39-43H,16-18,27-33H2,2-14H3/t34-,39+,40-,41+,42-,43+/m0/s1
InChIKeyFSDUSUYRLQUDBS-CEWSCVILSA-N
MW783.25 g/mol
LogP11.35
Rot. Bonds21

About tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane

tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane (PubChem CID 24866404) has the molecular formula C45H74O7Si2 and a molecular weight of 783.25 g/mol. Its IUPAC name is tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane
PubChem CID24866404
Molecular FormulaC45H74O7Si2
Molecular Weight783.25 g/mol
Exact Mass782.50
IUPAC Nametert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane
SMILESC#C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCOCc2ccc(OC)cc2)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
InChIInChI=1S/C45H74O7Si2/c1-15-34(2)43(49-33-36-21-25-38(47-10)26-22-36)31-42(52-54(13,14)45(6,7)8)30-41(51-53(11,12)44(3,4)5)29-40-18-16-17-39(50-40)27-28-48-32-35-19-23-37(46-9)24-20-35/h1,19-26,34,39-43H,16-18,27-33H2,2-14H3/t34-,39+,40-,41+,42-,43+/m0/s1
InChIKeyFSDUSUYRLQUDBS-CEWSCVILSA-N
XLogP11.35
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.25
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxane
CID 162820309
Bis(4-tert-butyldimethylsiloxy)benzyl ether
CID 101834909
Silane, dimethyldi(4-methoxybenzyloxy)-
CID 11078110
tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
CID 11071453
tert-butyl-[(2E)-2-[(2S,6R)-2-(iodomethyl)-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-ylidene]ethoxy]-diphenylsilane
CID 11974079
Tert-butyl-[3-[1-(4-methoxyphenyl)prop-2-enoxymethyl]penta-1,4-dien-3-yloxy]-dimethylsilane
CID 15526549
triethyl-[(2R,3R)-2-(4-methoxyphenyl)-4-methyl-3-propan-2-yl-2,3-dihydrofuran-5-yl]silane
CID 101730998
tert-butyl-[(2E)-2-[(2R,6S)-2-[(4-methoxyphenyl)methoxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethoxy]-diphenylsilane
CID 139249881
tert-butyl-[(Z,2S,3R,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-en-3-yl]oxy-dimethylsilane
CID 11114018
tert-butyl-[(3S,4R)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-3-yl]oxy-dimethylsilane
CID 11793178
4-Methoxyphenylpropargyl ether
CID 23179954
tert-butyl-[(E)-4-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-4-methylpent-2-enoxy]-dimethylsilane
CID 51356796

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane (CID 24866404) is tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane is C#C[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCOCc2ccc(OC)cc2)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1.
What is the InChIKey of tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane?
The InChIKey is FSDUSUYRLQUDBS-CEWSCVILSA-N. The full InChI is InChI=1S/C45H74O7Si2/c1-15-34(2)43(49-33-36-21-25-38(47-10)26-22-36)31-42(52-54(13,14)45(6,7)8)30-41(51-53(11,12)44(3,4)5)29-40-18-16-17-39(50-40)27-28-48-32-35-19-23-37(46-9)24-20-35/h1,19-26,34,39-43H,16-18,27-33H2,2-14H3/t34-,39+,40-,41+,42-,43+/m0/s1.
What are the key properties of tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane?
tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane has a molecular weight of 783.25 g/mol, XLogP of 11.35, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,3R,4S)-1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]propyl]-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-ynoxy]-dimethylsilane is sourced from PubChem (CID 24866404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).