[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate

C20H38O5Si — CID 101382083

IUPAC[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate
SMILESCC(=O)O[C@]1(C)CO[C@@]2(OCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)[C@H](C)C1
InChIInChI=1S/C20H38O5Si/c1-14-12-19(7,24-16(3)21)13-23-20(14)15(2)17(10-11-22-20)25-26(8,9)18(4,5)6/h14-15,17H,10-13H2,1-9H3/t14-,15+,17-,19+,20+/m1/s1
InChIKeyQXAFMRDQHPMHAA-UPSZCFJUSA-N
MW386.61 g/mol
LogP4.51
Rot. Bonds3

About [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate

[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate (PubChem CID 101382083) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate
PubChem CID101382083
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate
SMILESCC(=O)O[C@]1(C)CO[C@@]2(OCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)[C@H](C)C1
InChIInChI=1S/C20H38O5Si/c1-14-12-19(7,24-16(3)21)13-23-20(14)15(2)17(10-11-22-20)25-26(8,9)18(4,5)6/h14-15,17H,10-13H2,1-9H3/t14-,15+,17-,19+,20+/m1/s1
InChIKeyQXAFMRDQHPMHAA-UPSZCFJUSA-N
XLogP4.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate with MolForge

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Related Compounds

tert-butyl-[[(2S,3R,8R,9S)-3-butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-9-methyl-2-(2-trimethylsilylethynyl)-1,7-dioxaspiro[5.5]undecan-3-yl]oxy]-dimethylsilane
CID 11093289
tert-butyl-[[(2R,3R,4R,5S,6S,8R,9R,10R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxyprop-2-ynyl]-3,5,9-trimethyl-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-yl]oxy]-dimethylsilane
CID 11353609
[(2S,3R,4S,6S)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 21592707
[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 101344740
(4S,4'aR,7'R,8'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-6',6'-dimethylspiro[1,3-dioxolane-4,3'-2,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran]-2-one
CID 102380500
[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511858
tert-butyl-[[(4S,5R,10S)-4,13-dimethyl-8,8-di(propan-2-yl)-7,9,16,17-tetraoxa-8-silatricyclo[10.3.1.11,5]heptadecan-10-yl]methoxy]-dimethylsilane
CID 134940741
tert-butyl-[[(2R,3S,6R,8R,9S)-3,9-dimethyl-8-[2-tri(propan-2-yl)silyloxyethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 135054611
tert-butyl-[[(4S,10S,12R)-4,13-dimethyl-8,8-di(propan-2-yl)-7,9,16,17-tetraoxa-8-silatricyclo[10.3.1.11,5]heptadecan-10-yl]methoxy]-dimethylsilane
CID 135056052
[(2R,4R,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
CID 11598781
[(2S,4R,5S,6R,8S,10R,11R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5,8,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 11618260
[(2R,4R,5R,6R,10R,11S)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-5,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 102333493

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate?
The IUPAC name of [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate (CID 101382083) is [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate?
The canonical SMILES for [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate is CC(=O)O[C@]1(C)CO[C@@]2(OCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)[C@H](C)C1.
What is the InChIKey of [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate?
The InChIKey is QXAFMRDQHPMHAA-UPSZCFJUSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-14-12-19(7,24-16(3)21)13-23-20(14)15(2)17(10-11-22-20)25-26(8,9)18(4,5)6/h14-15,17H,10-13H2,1-9H3/t14-,15+,17-,19+,20+/m1/s1.
What are the key properties of [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate?
[(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate has a molecular weight of 386.61 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S,10R,11S)-10-[tert-butyl(dimethyl)silyl]oxy-3,5,11-trimethyl-1,7-dioxaspiro[5.5]undecan-3-yl] acetate is sourced from PubChem (CID 101382083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).