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

C16H28O3Si — CID 101271793

IUPAC(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-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]2[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-11-16(19-15(5,6)18-11)10-9-12(17)13(16)20(7,8)14(2,3)4/h9-11,13H,1-8H3/t11-,13+,16+/m0/s1
InChIKeySLLVPQUHZSQAGM-NORZTCDRSA-N
MW296.48 g/mol
LogP3.91
Rot. Bonds1

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

(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one (PubChem CID 101271793) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one.

Molecular Properties

Compound Name(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
PubChem CID101271793
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-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]2[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-11-16(19-15(5,6)18-11)10-9-12(17)13(16)20(7,8)14(2,3)4/h9-11,13H,1-8H3/t11-,13+,16+/m0/s1
InChIKeySLLVPQUHZSQAGM-NORZTCDRSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E)-2-[(4R,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 11164771
(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(3aS,7aR)-2,2,3a-trimethyl-7-(trimethylsilylmethyl)-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378979
(2R)-2-[(E)-2-[(4S,5R)-2,2,4-trimethyl-5-(2-oxo-4-trimethylsilylbut-3-ynyl)-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 101383052
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024283
(3R,4R,Z)-2-((1,3-dioxolan-2-yl)methylene)-4-((tert-butyldimethylsilyl)oxy)-3-vinylcyclopentan-1-one
CID 155818508
9-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 166438065
(2Z,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxolan-2-ylmethylidene)-3-ethenylcyclopentan-1-one
CID 174152017
(4R,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601315
(4S,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601317
(2S,3R)-2-(trimethylsilylmethyl)-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507303

Frequently Asked Questions

What is the IUPAC name of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
The IUPAC name of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one (CID 101271793) is (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one.
What is the SMILES notation for (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
The canonical SMILES for (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-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]2[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
The InChIKey is SLLVPQUHZSQAGM-NORZTCDRSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-11-16(19-15(5,6)18-11)10-9-12(17)13(16)20(7,8)14(2,3)4/h9-11,13H,1-8H3/t11-,13+,16+/m0/s1.
What are the key properties of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one?
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one has a molecular weight of 296.48 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one is sourced from PubChem (CID 101271793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).