methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate

C17H34O3Si — CID 10859996

IUPACmethyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate
SMILESCC[Si](CC)(CC)O[C@@H](CC=C(C)C)[C@@H](C)CC(=O)OC
InChIInChI=1S/C17H34O3Si/c1-8-21(9-2,10-3)20-16(12-11-14(4)5)15(6)13-17(18)19-7/h11,15-16H,8-10,12-13H2,1-7H3/t15-,16-/m0/s1
InChIKeyLQSMFLYDXBXIDT-HOTGVXAUSA-N
MW314.54 g/mol
LogP4.93
Rot. Bonds10

About methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate

methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate (PubChem CID 10859996) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate
PubChem CID10859996
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Namemethyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate
SMILESCC[Si](CC)(CC)O[C@@H](CC=C(C)C)[C@@H](C)CC(=O)OC
InChIInChI=1S/C17H34O3Si/c1-8-21(9-2,10-3)20-16(12-11-14(4)5)15(6)13-17(18)19-7/h11,15-16H,8-10,12-13H2,1-7H3/t15-,16-/m0/s1
InChIKeyLQSMFLYDXBXIDT-HOTGVXAUSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
CID 11056141
ethyl 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 24764392
(R)-(+)-Citronellic acid, tert-butyldimethylsilyl ester
CID 91736184
ethyl (E)-3,7-dimethyl-8-trimethylsilyloct-6-enoate
CID 11231042
Methyl 2,2-dimethyl-4-tri(propan-2-yl)silyloxyhept-6-enoate
CID 15214222
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 15921989
Ethyl 3,7-dimethyl-8-trimethylsilyloct-6-enoate
CID 72761153
ethyl (1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-ene-1-carboxylate
CID 102392364
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate?
The IUPAC name of methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate (CID 10859996) is methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate.
What is the SMILES notation for methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate?
The canonical SMILES for methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate is CC[Si](CC)(CC)O[C@@H](CC=C(C)C)[C@@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate?
The InChIKey is LQSMFLYDXBXIDT-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-8-21(9-2,10-3)20-16(12-11-14(4)5)15(6)13-17(18)19-7/h11,15-16H,8-10,12-13H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate?
methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate is sourced from PubChem (CID 10859996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).