[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate

C16H28O5Si — CID 19389476

IUPAC[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate
SMILESCCCC(=O)OC1=CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H28O5Si/c1-7-8-14(17)20-12-9-13(21-15(18)10-12)11-19-22(5,6)16(2,3)4/h10,13H,7-9,11H2,1-6H3
InChIKeyYPEDLBRZRQNHNR-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.55
Rot. Bonds6

About [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate

[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate (PubChem CID 19389476) has the molecular formula C16H28O5Si and a molecular weight of 328.48 g/mol. Its IUPAC name is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate.

Molecular Properties

Compound Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate
PubChem CID19389476
Molecular FormulaC16H28O5Si
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate
SMILESCCCC(=O)OC1=CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H28O5Si/c1-7-8-14(17)20-12-9-13(21-15(18)10-12)11-19-22(5,6)16(2,3)4/h10,13H,7-9,11H2,1-6H3
InChIKeyYPEDLBRZRQNHNR-UHFFFAOYSA-N
XLogP3.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,4,5-trimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15642663
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methoxy-2H-furan-5-one
CID 134857738
methyl (E,4R,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylhex-2-enoate
CID 24749922
ethyl (2S,3R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 44463142
ethyl (2S,3S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 102523565
ethyl (2S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 102523566
[(3R)-3,4-diacetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 138982870
ethyl (2E)-2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-ylidene]acetate
CID 138984028
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-2,3-dihydropyran-6-one
CID 162400186
ethyl 6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-4H-pyran-3-carboxylate
CID 12105307
(2S,3S)-4-methoxy-2-methyl-3-triethylsilyloxy-2,3-dihydropyran-6-one
CID 44208300
(2S,3R)-4-methoxy-2-methyl-3-triethylsilyloxy-2,3-dihydropyran-6-one
CID 44208689

Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate?
The IUPAC name of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate (CID 19389476) is [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate.
What is the SMILES notation for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate?
The canonical SMILES for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate is CCCC(=O)OC1=CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate?
The InChIKey is YPEDLBRZRQNHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5Si/c1-7-8-14(17)20-12-9-13(21-15(18)10-12)11-19-22(5,6)16(2,3)4/h10,13H,7-9,11H2,1-6H3.
What are the key properties of [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate?
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate has a molecular weight of 328.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-4-yl] butanoate is sourced from PubChem (CID 19389476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).