methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate

C15H28O5Si — CID 102429501

IUPACmethyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate
SMILESCOC(=O)/C=C(/C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C15H28O5Si/c1-15(2,3)21(6,7)20-12(8-9-16)10-13(18-4)11-14(17)19-5/h9,11-12H,8,10H2,1-7H3/b13-11-/t12-/m1/s1
InChIKeyZHGYISSDWXHZNC-NPRUJURCSA-N
MW316.47 g/mol
LogP3.06
Rot. Bonds8

About methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate

methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate (PubChem CID 102429501) has the molecular formula C15H28O5Si and a molecular weight of 316.47 g/mol. Its IUPAC name is methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate
PubChem CID102429501
Molecular FormulaC15H28O5Si
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Namemethyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate
SMILESCOC(=O)/C=C(/C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C15H28O5Si/c1-15(2,3)21(6,7)20-12(8-9-16)10-13(18-4)11-14(17)19-5/h9,11-12H,8,10H2,1-7H3/b13-11-/t12-/m1/s1
InChIKeyZHGYISSDWXHZNC-NPRUJURCSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3,5-diformyloxy-7-oxohept-2-enoate
CID 54133292
methyl (Z)-3,5-diformyloxy-7-oxohept-2-enoate
CID 88412628
methyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate
CID 10334204
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-5-enoate
CID 10469258
(1R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-6,10-dioxatricyclo[6.2.1.04,9]undeca-3,8(11)-dien-5-one
CID 11087696
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxohept-2-enoate
CID 11403451
3-[Tert-butyl(dimethyl)silyl]oxy-6,10-dioxatricyclo[6.2.1.04,9]undeca-3,8(11)-dien-5-one
CID 15339089
7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate
CID 46899487
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-oxohex-4-enoate
CID 71600178
methyl (Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(3-oxopropoxy)pent-2-enoate
CID 101797236
methyl 2-[6-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl]-2H-pyran-2-yl]acetate
CID 102235684

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate?
The IUPAC name of methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate (CID 102429501) is methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate.
What is the SMILES notation for methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate?
The canonical SMILES for methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate is COC(=O)/C=C(/C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate?
The InChIKey is ZHGYISSDWXHZNC-NPRUJURCSA-N. The full InChI is InChI=1S/C15H28O5Si/c1-15(2,3)21(6,7)20-12(8-9-16)10-13(18-4)11-14(17)19-5/h9,11-12H,8,10H2,1-7H3/b13-11-/t12-/m1/s1.
What are the key properties of methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate?
methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate has a molecular weight of 316.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-oxohept-2-enoate is sourced from PubChem (CID 102429501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).