ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate

C18H36O6Si — CID 10992445

IUPACethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate
SMILESCCOC(=O)CCC(C)(O)C(O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C18H36O6Si/c1-9-23-16(21)10-11-18(6,22)15(20)12-14(13(2)19)24-25(7,8)17(3,4)5/h14-15,20,22H,9-12H2,1-8H3/t14-,15?,18?/m0/s1
InChIKeyMQBKCBFVRIFBKX-SYJJWHGVSA-N
MW376.57 g/mol
LogP2.81
Rot. Bonds10

About ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate

ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate (PubChem CID 10992445) has the molecular formula C18H36O6Si and a molecular weight of 376.57 g/mol. Its IUPAC name is ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate.

Molecular Properties

Compound Nameethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate
PubChem CID10992445
Molecular FormulaC18H36O6Si
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Nameethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate
SMILESCCOC(=O)CCC(C)(O)C(O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=O
InChIInChI=1S/C18H36O6Si/c1-9-23-16(21)10-11-18(6,22)15(20)12-14(13(2)19)24-25(7,8)17(3,4)5/h14-15,20,22H,9-12H2,1-8H3/t14-,15?,18?/m0/s1
InChIKeyMQBKCBFVRIFBKX-SYJJWHGVSA-N
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
methyl (2S,3R)-3-[(2R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethyl-6-oxooctyl]oxirane-2-carboxylate
CID 25170445
1-[(3r)-Acetoxystearoyl]-2-acetylglycerol
CID 129891659
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-[2-[(2R,3R)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]octan-3-one
CID 134882919
tert-butyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-3,7-dimethyl-2-oxocyclononane-1-carboxylate
CID 135013937
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409702
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 58409718
dimethyl (2S,3S)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083214
Dimethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083216
dimethyl (2R,3R)-2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxybutanedioate
CID 67083448

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate?
The IUPAC name of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate (CID 10992445) is ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate.
What is the SMILES notation for ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate?
The canonical SMILES for ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate is CCOC(=O)CCC(C)(O)C(O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)=O.
What is the InChIKey of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate?
The InChIKey is MQBKCBFVRIFBKX-SYJJWHGVSA-N. The full InChI is InChI=1S/C18H36O6Si/c1-9-23-16(21)10-11-18(6,22)15(20)12-14(13(2)19)24-25(7,8)17(3,4)5/h14-15,20,22H,9-12H2,1-8H3/t14-,15?,18?/m0/s1.
What are the key properties of ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate?
ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate has a molecular weight of 376.57 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-4-methyl-8-oxononanoate is sourced from PubChem (CID 10992445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).