tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C33H64O8Si2 — CID 10532222

IUPACtert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESCC[Si](CC)(CC)OC[C@H](C)C(=O)C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)OC(C)(C)C)O2)O1
InChIInChI=1S/C33H64O8Si2/c1-14-43(15-2,16-3)37-22-24(4)28(34)18-26-20-32(11,36)23-33(39-26)21-27(41-42(12,13)31(8,9)10)17-25(38-33)19-29(35)40-30(5,6)7/h24-27,36H,14-23H2,1-13H3/t24-,25+,26-,27-,32-,33+/m0/s1
InChIKeyYSTTWSBKAIIAOQ-GDVMBWGDSA-N
MW645.04 g/mol
LogP7.53
Rot. Bonds13

About tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 10532222) has the molecular formula C33H64O8Si2 and a molecular weight of 645.04 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID10532222
Molecular FormulaC33H64O8Si2
Molecular Weight645.04 g/mol
Exact Mass644.41
IUPAC Nametert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESCC[Si](CC)(CC)OC[C@H](C)C(=O)C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)OC(C)(C)C)O2)O1
InChIInChI=1S/C33H64O8Si2/c1-14-43(15-2,16-3)37-22-24(4)28(34)18-26-20-32(11,36)23-33(39-26)21-27(41-42(12,13)31(8,9)10)17-25(38-33)19-29(35)40-30(5,6)7/h24-27,36H,14-23H2,1-13H3/t24-,25+,26-,27-,32-,33+/m0/s1
InChIKeyYSTTWSBKAIIAOQ-GDVMBWGDSA-N
XLogP7.53
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.04
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,6R)-6-[[(4S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 11478035
2-[(4R,6R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-6-[[(2R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methoxycarbonyl-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 10629380
ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
2-[(2S,3S,4S,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
CID 24862302
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl 2-[(4R,6R)-6-[(2S,4S,6S,8R)-9-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4,6,8-tetrahydroxynonyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134878962
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
CID 134932846
methyl 2-((2R,3R,5R,6S)-6-((2R,3R,4R,6R)-6-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731518
methyl 2-((2R,3R,5R,6S)-6-((2R,3R,4S,6R)-6-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-6-methyl-5-((triethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 10532222) is tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is CC[Si](CC)(CC)OC[C@H](C)C(=O)C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)OC(C)(C)C)O2)O1.
What is the InChIKey of tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is YSTTWSBKAIIAOQ-GDVMBWGDSA-N. The full InChI is InChI=1S/C33H64O8Si2/c1-14-43(15-2,16-3)37-22-24(4)28(34)18-26-20-32(11,36)23-33(39-26)21-27(41-42(12,13)31(8,9)10)17-25(38-33)19-29(35)40-30(5,6)7/h24-27,36H,14-23H2,1-13H3/t24-,25+,26-,27-,32-,33+/m0/s1.
What are the key properties of tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 645.04 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 10532222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).