(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one

C16H28O4Si — CID 101333069

IUPAC(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
SMILESC[C@H]1OC(C)(C)O[C@]12C=CC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-11-16(20-15(5,6)18-11)10-9-12(17)13(16)19-21(7,8)14(2,3)4/h9-11,13H,1-8H3/t11-,13+,16-/m1/s1
InChIKeyJHEKPYJXMYLJRO-PVXIVEMSSA-N
MW312.48 g/mol
LogP3.43
Rot. Bonds2

About (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one

(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one (PubChem CID 101333069) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one.

Molecular Properties

Compound Name(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
PubChem CID101333069
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
SMILESC[C@H]1OC(C)(C)O[C@]12C=CC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-11-16(20-15(5,6)18-11)10-9-12(17)13(16)19-21(7,8)14(2,3)4/h9-11,13H,1-8H3/t11-,13+,16-/m1/s1
InChIKeyJHEKPYJXMYLJRO-PVXIVEMSSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.43
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

tert-butyl-dimethyl-[[(1'R,4R,5S,5'R)-2,2,5-trimethylspiro[1,3-dioxolane-4,4'-6-oxabicyclo[3.1.0]hex-2-ene]-2'-yl]methoxy]silane
CID 100933489
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
3-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethylpyrrolidin-2-one
CID 69203284
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101079024
(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-2,2,6,7-tetramethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
CID 11024455
(4R,4aS,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 46914553
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
tert-butyl-(5,5-dimethyl-2-methylsulfanylcyclopent-2-en-1-yl)oxy-dimethylsilane
CID 102246926

Frequently Asked Questions

What is the IUPAC name of (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
The IUPAC name of (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one (CID 101333069) is (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one.
What is the SMILES notation for (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
The canonical SMILES for (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one is C[C@H]1OC(C)(C)O[C@]12C=CC(=O)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
The InChIKey is JHEKPYJXMYLJRO-PVXIVEMSSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-11-16(20-15(5,6)18-11)10-9-12(17)13(16)19-21(7,8)14(2,3)4/h9-11,13H,1-8H3/t11-,13+,16-/m1/s1.
What are the key properties of (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one has a molecular weight of 312.48 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one is sourced from PubChem (CID 101333069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).