(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one

C20H40O4Si2 — CID 11668479

IUPAC(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@]12CCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si2/c1-9-26(10-2,11-3)24-17-15-18(21)22-20(17)14-12-13-16(20)23-25(7,8)19(4,5)6/h16-17H,9-15H2,1-8H3/t16-,17-,20-/m0/s1
InChIKeyPUUHMWRTKLEGLK-ZWOKBUDYSA-N
MW400.71 g/mol
LogP5.64
Rot. Bonds7

About (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one

(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one (PubChem CID 11668479) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one
PubChem CID11668479
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Name(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@]12CCC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O4Si2/c1-9-26(10-2,11-3)24-17-15-18(21)22-20(17)14-12-13-16(20)23-25(7,8)19(4,5)6/h16-17H,9-15H2,1-8H3/t16-,17-,20-/m0/s1
InChIKeyPUUHMWRTKLEGLK-ZWOKBUDYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
CID 10707198
(1R,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10981587
methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
CID 14262402
(5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-dioxaspiro[4.4]nonan-8-one
CID 135023102
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10970753
methyl 2-[(4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847518
methyl 2-[(4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847554
methyl 2-[(4R)-5-[2,3-bis(triethylsilyloxy)propyl]-4-methoxyoxolan-3-yl]acetate
CID 173992085
(3aR,5R,6R,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10430266
(5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-yl]oxolan-2-one
CID 10527291
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
CID 10540000
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyloxy-1,7-dioxaspiro[4.4]nonan-8-one
CID 10546484

Frequently Asked Questions

What is the IUPAC name of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one (CID 11668479) is (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@]12CCC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is PUUHMWRTKLEGLK-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-9-26(10-2,11-3)24-17-15-18(21)22-20(17)14-12-13-16(20)23-25(7,8)19(4,5)6/h16-17H,9-15H2,1-8H3/t16-,17-,20-/m0/s1.
What are the key properties of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one?
(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 400.71 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-triethylsilyloxy-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 11668479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).