tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane

C47H72O6Si2 — CID 24938593

IUPACtert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane
SMILESCOCO[C@@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](CCC1=CC[C@@H](C)[C@H](COCc2ccccc2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H72O6Si2/c1-38-29-30-40(52-45(38)36-49-35-39-22-14-11-15-23-39)31-32-42(53-54(9,10)46(2,3)4)34-41(50-37-48-8)24-20-21-33-51-55(47(5,6)7,43-25-16-12-17-26-43)44-27-18-13-19-28-44/h11-19,22-23,25-28,30,38,41-42,45H,20-21,24,29,31-37H2,1-10H3/t38-,41+,42+,45+/m1/s1
InChIKeyWNXDDLHIJFZQDY-HSEVCDQHSA-N
MW789.26 g/mol
LogP10.81
Rot. Bonds22

About tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane

tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane (PubChem CID 24938593) has the molecular formula C47H72O6Si2 and a molecular weight of 789.26 g/mol. Its IUPAC name is tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane
PubChem CID24938593
Molecular FormulaC47H72O6Si2
Molecular Weight789.26 g/mol
Exact Mass788.49
IUPAC Nametert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane
SMILESCOCO[C@@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](CCC1=CC[C@@H](C)[C@H](COCc2ccccc2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H72O6Si2/c1-38-29-30-40(52-45(38)36-49-35-39-22-14-11-15-23-39)31-32-42(53-54(9,10)46(2,3)4)34-41(50-37-48-8)24-20-21-33-51-55(47(5,6)7,43-25-16-12-17-26-43)44-27-18-13-19-28-44/h11-19,22-23,25-28,30,38,41-42,45H,20-21,24,29,31-37H2,1-10H3/t38-,41+,42+,45+/m1/s1
InChIKeyWNXDDLHIJFZQDY-HSEVCDQHSA-N
XLogP10.81
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.26
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane (CID 24938593) is tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane is COCO[C@@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](CCC1=CC[C@@H](C)[C@H](COCc2ccccc2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane?
The InChIKey is WNXDDLHIJFZQDY-HSEVCDQHSA-N. The full InChI is InChI=1S/C47H72O6Si2/c1-38-29-30-40(52-45(38)36-49-35-39-22-14-11-15-23-39)31-32-42(53-54(9,10)46(2,3)4)34-41(50-37-48-8)24-20-21-33-51-55(47(5,6)7,43-25-16-12-17-26-43)44-27-18-13-19-28-44/h11-19,22-23,25-28,30,38,41-42,45H,20-21,24,29,31-37H2,1-10H3/t38-,41+,42+,45+/m1/s1.
What are the key properties of tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane?
tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane has a molecular weight of 789.26 g/mol, XLogP of 10.81, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-9-[(2R,3R)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]nonoxy]-diphenylsilane is sourced from PubChem (CID 24938593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).