[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate

C25H44O7Si — CID 11102945

IUPAC[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(O)CC1=CC(=O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COC(=O)C(C)(C)C)O2)O1
InChIInChI=1S/C25H44O7Si/c1-10-17(26)11-19-12-18(27)14-25(30-19)15-20(32-33(8,9)24(5,6)7)13-21(31-25)16-29-22(28)23(2,3)4/h12,17,20-21,26H,10-11,13-16H2,1-9H3/t17?,20-,21+,25+/m0/s1
InChIKeyBXJSNBRKWMMOBR-COXPAHOASA-N
MW484.71 g/mol
LogP4.88
Rot. Bonds7

About [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate

[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11102945) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate
PubChem CID11102945
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate
SMILESCCC(O)CC1=CC(=O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COC(=O)C(C)(C)C)O2)O1
InChIInChI=1S/C25H44O7Si/c1-10-17(26)11-19-12-18(27)14-25(30-19)15-20(32-33(8,9)24(5,6)7)13-21(31-25)16-29-22(28)23(2,3)4/h12,17,20-21,26H,10-11,13-16H2,1-9H3/t17?,20-,21+,25+/m0/s1
InChIKeyBXJSNBRKWMMOBR-COXPAHOASA-N
XLogP4.88
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,6R,8S,10S)-8-(2-acetyloxybutyl)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl 2,2-dimethylpropanoate
CID 11060635
[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4S,6R,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]butan-2-yl] 4-methoxybenzoate
CID 46201857
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316
[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-yl]methyl acetate
CID 10925204
(2R,4S)-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethylpropanoyloxymethyl)pyrrolidin-1-ium-1-carboxylate
CID 68850984
(2,6-dimethylphenyl) 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-2,4-dimethyl-3-oxohexanoate
CID 54190716
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
CID 118152710
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one
CID 58858618
2-[(2S,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3R)-3-methyl-2-methylidene-4-tri(propan-2-yl)silyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetic acid
CID 10952304

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate (CID 11102945) is [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate is CCC(O)CC1=CC(=O)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](COC(=O)C(C)(C)C)O2)O1.
What is the InChIKey of [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BXJSNBRKWMMOBR-COXPAHOASA-N. The full InChI is InChI=1S/C25H44O7Si/c1-10-17(26)11-19-12-18(27)14-25(30-19)15-20(32-33(8,9)24(5,6)7)13-21(31-25)16-29-22(28)23(2,3)4/h12,17,20-21,26H,10-11,13-16H2,1-9H3/t17?,20-,21+,25+/m0/s1.
What are the key properties of [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate?
[(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 484.71 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxybutyl)-4-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11102945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).