(3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one

C17H32O5Si — CID 11405218

IUPAC(3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one
SMILESC=C[C@@H](OCOCCOC)C(=O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O5Si/c1-8-16(21-14-20-13-12-19-5)15(18)10-9-11-22-23(6,7)17(2,3)4/h8-10,16H,1,11-14H2,2-7H3/b10-9+/t16-/m1/s1
InChIKeyDZYVEHVQQOMSKG-ZNFPLGDCSA-N
MW344.52 g/mol
LogP3.33
Rot. Bonds12

About (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one

(3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one (PubChem CID 11405218) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one.

Molecular Properties

Compound Name(3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one
PubChem CID11405218
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Name(3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one
SMILESC=C[C@@H](OCOCCOC)C(=O)/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O5Si/c1-8-16(21-14-20-13-12-19-5)15(18)10-9-11-22-23(6,7)17(2,3)4/h8-10,16H,1,11-14H2,2-7H3/b10-9+/t16-/m1/s1
InChIKeyDZYVEHVQQOMSKG-ZNFPLGDCSA-N
XLogP3.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-isopentyloxy-2H-pyran-5-one
CID 53304832
(4R,5S,E)-5-((tert-Butyldimethylsilyl)oxy)-4-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 11002564
tert-butyl [(2S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-2H-pyran-2-yl] carbonate
CID 11439780
(E,4R)-4-(methoxymethoxy)-4-methyl-5-tri(propan-2-yl)silyloxypent-2-enal
CID 11484331
(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
CID 101383048
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529
(E,4S)-4-(methoxymethoxy)-4-methyl-5-tri(propan-2-yl)silyloxypent-2-enal
CID 134939181
[(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 135023648
(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2H-pyran-5-one
CID 164674456
(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethoxyhex-4-en-3-one
CID 102368689
5-[Tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxymethyl)pyran-4-one
CID 23077529
(1E,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-one
CID 9983839

Frequently Asked Questions

What is the IUPAC name of (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one?
The IUPAC name of (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one (CID 11405218) is (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one.
What is the SMILES notation for (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one?
The canonical SMILES for (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one is C=C[C@@H](OCOCCOC)C(=O)/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one?
The InChIKey is DZYVEHVQQOMSKG-ZNFPLGDCSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-8-16(21-14-20-13-12-19-5)15(18)10-9-11-22-23(6,7)17(2,3)4/h8-10,16H,1,11-14H2,2-7H3/b10-9+/t16-/m1/s1.
What are the key properties of (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one?
(3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one has a molecular weight of 344.52 g/mol, XLogP of 3.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hepta-1,5-dien-4-one is sourced from PubChem (CID 11405218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).