[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C17H28O5Si — CID 102355523

IUPAC[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O5Si/c1-8-12(2)16(19)22-13-9-10-15(18)21-14(13)11-20-23(6,7)17(3,4)5/h8-10,13-14H,11H2,1-7H3/b12-8+/t13-,14-/m0/s1
InChIKeyXNHKBGMJUGERMZ-QZKSUSQMSA-N
MW340.49 g/mol
LogP3.37
Rot. Bonds5

About [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 102355523) has the molecular formula C17H28O5Si and a molecular weight of 340.49 g/mol. Its IUPAC name is [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID102355523
Molecular FormulaC17H28O5Si
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28O5Si/c1-8-12(2)16(19)22-13-9-10-15(18)21-14(13)11-20-23(6,7)17(3,4)5/h8-10,13-14H,11H2,1-7H3/b12-8+/t13-,14-/m0/s1
InChIKeyXNHKBGMJUGERMZ-QZKSUSQMSA-N
XLogP3.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 16066828
methyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 12192990
methyl (E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 14656184
methyl (Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44397488
[2-(3,4-Diacetyloxypent-1-enyl)-6-oxo-2,3-dihydropyran-3-yl] 2-methylbut-2-enoate
CID 162998433
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2H-furan-5-one
CID 10538149
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 10220446
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3-dihydropyran-6-one
CID 10955748

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 102355523) is [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is XNHKBGMJUGERMZ-QZKSUSQMSA-N. The full InChI is InChI=1S/C17H28O5Si/c1-8-12(2)16(19)22-13-9-10-15(18)21-14(13)11-20-23(6,7)17(3,4)5/h8-10,13-14H,11H2,1-7H3/b12-8+/t13-,14-/m0/s1.
What are the key properties of [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 340.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102355523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).