6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

C19H30O4Si — CID 15317854

IUPAC6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CCO[C@H](C#C[Si](C)(C)C(C)(C)C)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C19H30O4Si/c1-9-11-21-15(10-12-24(7,8)18(2,3)4)13-16-14-17(20)23-19(5,6)22-16/h9,14-15H,1,11,13H2,2-8H3/t15-/m1/s1
InChIKeyRCNVESAEMSEBQZ-OAHLLOKOSA-N
MW350.53 g/mol
LogP4.19
Rot. Bonds5

About 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 15317854) has the molecular formula C19H30O4Si and a molecular weight of 350.53 g/mol. Its IUPAC name is 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID15317854
Molecular FormulaC19H30O4Si
Molecular Weight350.53 g/mol
Exact Mass350.19
IUPAC Name6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CCO[C@H](C#C[Si](C)(C)C(C)(C)C)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C19H30O4Si/c1-9-11-21-15(10-12-24(7,8)18(2,3)4)13-16-14-17(20)23-19(5,6)22-16/h9,14-15H,1,11,13H2,2-8H3/t15-/m1/s1
InChIKeyRCNVESAEMSEBQZ-OAHLLOKOSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2R)-2-hydroxy-4-tri(propan-2-yl)silylbut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 101695142
6-[(Z,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybut-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 134931361
6-[(1E,3Z,6R)-6-[tert-butyl(dimethyl)silyl]oxyhepta-1,3-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 135011916
[(3R)-3,4-diacetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 138982870
2,2-dimethyl-6-[(E,2R)-4-tributylstannyl-2-trimethylsilyloxybut-3-enyl]-1,3-dioxin-4-one
CID 10875400
6-[4-[Tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11024556
2,2-dimethyl-6-[(E,2S)-4-tributylstannyl-2-trimethylsilyloxybut-3-enyl]-1,3-dioxin-4-one
CID 11038993
6-[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11068167
6-[4-[Tert-butyl(dimethyl)silyl]-2-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11162696
[(2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] ethyl carbonate
CID 11198306
6-[4-[Tert-butyl(dimethyl)silyl]-2-oxobut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11472349
ethyl (E,5R)-5-(methoxymethoxy)-8-trimethylsilyloct-2-en-7-ynoate
CID 11748542

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 15317854) is 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is C=CCO[C@H](C#C[Si](C)(C)C(C)(C)C)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is RCNVESAEMSEBQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30O4Si/c1-9-11-21-15(10-12-24(7,8)18(2,3)4)13-16-14-17(20)23-19(5,6)22-16/h9,14-15H,1,11,13H2,2-8H3/t15-/m1/s1.
What are the key properties of 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 350.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-4-[tert-butyl(dimethyl)silyl]-2-prop-2-enoxybut-3-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 15317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).