(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one

C17H32O4Si — CID 11727200

IUPAC(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one
SMILESCC[C@@H]1CC[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO2)OC1
InChIInChI=1S/C17H32O4Si/c1-7-13-8-9-17(19-11-13)10-15(14(18)12-20-17)21-22(5,6)16(2,3)4/h13,15H,7-12H2,1-6H3/t13-,15+,17-/m1/s1
InChIKeyKCSAEVIYPKNLQL-UKPHBRMFSA-N
MW328.53 g/mol
LogP3.90
Rot. Bonds3

About (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one

(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one (PubChem CID 11727200) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one
PubChem CID11727200
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one
SMILESCC[C@@H]1CC[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO2)OC1
InChIInChI=1S/C17H32O4Si/c1-7-13-8-9-17(19-11-13)10-15(14(18)12-20-17)21-22(5,6)16(2,3)4/h13,15H,7-12H2,1-6H3/t13-,15+,17-/m1/s1
InChIKeyKCSAEVIYPKNLQL-UKPHBRMFSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856
2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]ethanone
CID 10095810
2-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-11-yl]acetaldehyde
CID 21246038
(4S,6S)-6-[[(4S,6R)-6-(3-ethyl-5-methylheptyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 144843584
1-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]propan-1-one
CID 10315510
(2S,5R,6R,7R,8R)-10-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6,8-bis(methoxymethoxy)-5,7-dimethyldecanal
CID 10671839
3-[(2S,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]propanal
CID 10892885
(4R,6R)-6-[[(4S,6S)-6-[[(4R,6R)-6-[[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 10897798
(1S,3R,5R,7R,9S,13S,14S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,8,8,14-tetramethyl-4,11-dioxo-10,17,18-trioxatricyclo[11.3.1.13,7]octadecane-9-carbaldehyde
CID 10907512

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one?
The IUPAC name of (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one (CID 11727200) is (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one.
What is the SMILES notation for (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one?
The canonical SMILES for (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one is CC[C@@H]1CC[C@@]2(C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO2)OC1.
What is the InChIKey of (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one?
The InChIKey is KCSAEVIYPKNLQL-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-7-13-8-9-17(19-11-13)10-15(14(18)12-20-17)21-22(5,6)16(2,3)4/h13,15H,7-12H2,1-6H3/t13-,15+,17-/m1/s1.
What are the key properties of (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one?
(4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one has a molecular weight of 328.53 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,9R)-4-[tert-butyl(dimethyl)silyl]oxy-9-ethyl-1,7-dioxaspiro[5.5]undecan-3-one is sourced from PubChem (CID 11727200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).