2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate

C24H46O4Si2 — CID 10551700

IUPAC2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate
SMILESCC(=O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C24H46O4Si2/c1-18(2)30(19(3)4,20(5)6)28-23(14-13-22(8)25)21(7)12-15-24(26)27-16-17-29(9,10)11/h12-15,18-21,23H,16-17H2,1-11H3/b14-13+,15-12+/t21-,23-/m0/s1
InChIKeyNUUFMWMUEDQBTC-PVEJCSPOSA-N
MW454.80 g/mol
LogP6.77
Rot. Bonds13

About 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate

2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate (PubChem CID 10551700) has the molecular formula C24H46O4Si2 and a molecular weight of 454.80 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate
PubChem CID10551700
Molecular FormulaC24H46O4Si2
Molecular Weight454.80 g/mol
Exact Mass454.29
IUPAC Name2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate
SMILESCC(=O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C24H46O4Si2/c1-18(2)30(19(3)4,20(5)6)28-23(14-13-22(8)25)21(7)12-15-24(26)27-16-17-29(9,10)11/h12-15,18-21,23H,16-17H2,1-11H3/b14-13+,15-12+/t21-,23-/m0/s1
InChIKeyNUUFMWMUEDQBTC-PVEJCSPOSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
ethyl (Z)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-fluoropent-2-enoate
CID 89641720
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 10901315
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
ethyl (2E,4S)-4-[(tert-butyldimethylsilyl)oxy]pent-2-enoate
CID 11118755

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?
The IUPAC name of 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate (CID 10551700) is 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate.
What is the SMILES notation for 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?
The canonical SMILES for 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate is CC(=O)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?
The InChIKey is NUUFMWMUEDQBTC-PVEJCSPOSA-N. The full InChI is InChI=1S/C24H46O4Si2/c1-18(2)30(19(3)4,20(5)6)28-23(14-13-22(8)25)21(7)12-15-24(26)27-16-17-29(9,10)11/h12-15,18-21,23H,16-17H2,1-11H3/b14-13+,15-12+/t21-,23-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate?
2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate has a molecular weight of 454.80 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2E,4S,5S,6E)-4-methyl-8-oxo-5-tri(propan-2-yl)silyloxynona-2,6-dienoate is sourced from PubChem (CID 10551700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).