[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate

C44H60O8Si — CID 24938305

IUPAC[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COCC[C@H]2O[C@]3(C=C[C@@H]2C)CC[C@H](OC)[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)C(C)(C)C)O3)cc1
InChIInChI=1S/C44H60O8Si/c1-32-24-27-44(51-37(32)26-29-48-30-33-20-22-34(46-8)23-21-33)28-25-38(47-9)40(52-44)39(50-41(45)42(2,3)4)31-49-53(43(5,6)7,35-16-12-10-13-17-35)36-18-14-11-15-19-36/h10-24,27,32,37-40H,25-26,28-31H2,1-9H3/t32-,37+,38-,39-,40-,44-/m0/s1
InChIKeyTVJOJHZPCJJNPG-TZEIRMIHSA-N
MW745.04 g/mol
LogP7.62
Rot. Bonds14

About [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate

[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 24938305) has the molecular formula C44H60O8Si and a molecular weight of 745.04 g/mol. Its IUPAC name is [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate
PubChem CID24938305
Molecular FormulaC44H60O8Si
Molecular Weight745.04 g/mol
Exact Mass744.41
IUPAC Name[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(COCC[C@H]2O[C@]3(C=C[C@@H]2C)CC[C@H](OC)[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)C(C)(C)C)O3)cc1
InChIInChI=1S/C44H60O8Si/c1-32-24-27-44(51-37(32)26-29-48-30-33-20-22-34(46-8)23-21-33)28-25-38(47-9)40(52-44)39(50-41(45)42(2,3)4)31-49-53(43(5,6)7,35-16-12-10-13-17-35)36-18-14-11-15-19-36/h10-24,27,32,37-40H,25-26,28-31H2,1-9H3/t32-,37+,38-,39-,40-,44-/m0/s1
InChIKeyTVJOJHZPCJJNPG-TZEIRMIHSA-N
XLogP7.62
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.04
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate with MolForge

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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 (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11274421
(2R,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-[(4-methoxyphenyl)methoxy]-5-methyl-2,5,6,7-tetrahydrooxocin-8-one
CID 177428846
ethyl (2S,4S,5R)-4-acetyloxy-5-[1-acetyloxy-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methoxyoxolane-2-carboxylate
CID 102260345
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
(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
[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100997760
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate (CID 24938305) is [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate is COc1ccc(COCC[C@H]2O[C@]3(C=C[C@@H]2C)CC[C@H](OC)[C@@H]([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)C(C)(C)C)O3)cc1.
What is the InChIKey of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate?
The InChIKey is TVJOJHZPCJJNPG-TZEIRMIHSA-N. The full InChI is InChI=1S/C44H60O8Si/c1-32-24-27-44(51-37(32)26-29-48-30-33-20-22-34(46-8)23-21-33)28-25-38(47-9)40(52-44)39(50-41(45)42(2,3)4)31-49-53(43(5,6)7,35-16-12-10-13-17-35)36-18-14-11-15-19-36/h10-24,27,32,37-40H,25-26,28-31H2,1-9H3/t32-,37+,38-,39-,40-,44-/m0/s1.
What are the key properties of [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate?
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 745.04 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,6R,8R,9S)-3-methoxy-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24938305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).