[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate

C23H44O9Si — CID 11103032

IUPAC[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OCC(=O)[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C23H44O9Si/c1-9-10-11-12-18(24)13-21(26)29-14-19(25)22(31-17-28-6)20(30-16-27-5)15-32-33(7,8)23(2,3)4/h20,22H,9-17H2,1-8H3/t20-,22-/m1/s1
InChIKeyOGAOFPJBJALUBD-IFMALSPDSA-N
MW492.68 g/mol
LogP3.64
Rot. Bonds19

About [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate

[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate (PubChem CID 11103032) has the molecular formula C23H44O9Si and a molecular weight of 492.68 g/mol. Its IUPAC name is [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate.

Molecular Properties

Compound Name[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate
PubChem CID11103032
Molecular FormulaC23H44O9Si
Molecular Weight492.68 g/mol
Exact Mass492.28
IUPAC Name[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OCC(=O)[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C23H44O9Si/c1-9-10-11-12-18(24)13-21(26)29-14-19(25)22(31-17-28-6)20(30-16-27-5)15-32-33(7,8)23(2,3)4/h20,22H,9-17H2,1-8H3/t20-,22-/m1/s1
InChIKeyOGAOFPJBJALUBD-IFMALSPDSA-N
XLogP3.64
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,4-bis(methoxymethoxy)pentan-2-one
CID 10948163
(2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)butan-2-ol
CID 101252863
3-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(methoxymethoxy)propyl]-4-hexanoyl-2H-furan-5-one
CID 11038087
[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl] tetradecanoate
CID 11015240
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
tert-butyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooctadecan-2-yl]carbamate
CID 101386007
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
butyl 3-oxodecanoate
CID 101282177
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyheptyl] undecanoate
CID 176809015
copper methyl 3-oxoicosanoate
CID 158027661
2-[[tert-butyl(dimethyl)silyl]oxymethyl]dodecanoic acid
CID 25213691

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate?
The IUPAC name of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate (CID 11103032) is [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate.
What is the SMILES notation for [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate?
The canonical SMILES for [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate is CCCCCC(=O)CC(=O)OCC(=O)[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate?
The InChIKey is OGAOFPJBJALUBD-IFMALSPDSA-N. The full InChI is InChI=1S/C23H44O9Si/c1-9-10-11-12-18(24)13-21(26)29-14-19(25)22(31-17-28-6)20(30-16-27-5)15-32-33(7,8)23(2,3)4/h20,22H,9-17H2,1-8H3/t20-,22-/m1/s1.
What are the key properties of [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate?
[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate has a molecular weight of 492.68 g/mol, XLogP of 3.64, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate is sourced from PubChem (CID 11103032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).