4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate

C18H32O10Sn — CID 139654458

IUPAC4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate
SMILESCCCC[Sn](CCCC)(OC(=O)CC(O)C(=O)OC)OC(=O)CC(O)C(=O)OC
InChIInChI=1S/2C5H8O5.2C4H9.Sn/c2*1-10-5(9)3(6)2-4(7)8;2*1-3-4-2;/h2*3,6H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyCAKNDKLTWSPLPO-UHFFFAOYSA-L
MW527.16 g/mol
LogP0.96
Rot. Bonds14

About 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate

4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate (PubChem CID 139654458) has the molecular formula C18H32O10Sn and a molecular weight of 527.16 g/mol. Its IUPAC name is 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate.

Molecular Properties

Compound Name4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate
PubChem CID139654458
Molecular FormulaC18H32O10Sn
Molecular Weight527.16 g/mol
Exact Mass528.10
IUPAC Name4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate
SMILESCCCC[Sn](CCCC)(OC(=O)CC(O)C(=O)OC)OC(=O)CC(O)C(=O)OC
InChIInChI=1S/2C5H8O5.2C4H9.Sn/c2*1-10-5(9)3(6)2-4(7)8;2*1-3-4-2;/h2*3,6H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyCAKNDKLTWSPLPO-UHFFFAOYSA-L
XLogP0.96
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.16
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate with MolForge

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Related Compounds

[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
methyl (2S)-2-hydroxyheptanoate
CID 71444954
[dibutyl-[2-(methylamino)pentanoyloxy]stannyl] 2-(methylamino)pentanoate
CID 141249453
[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate
CID 71441902
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
CID 140505069
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435
methyl 2-hydroxypentanoate
CID 543619
[dibutyl-(2-methyl-4-sulfanylbutanoyl)oxystannyl] 2-methyl-4-sulfanylbutanoate
CID 139785453
[dibutyl-[dibutyl-[dibutyl(octanoyloxy)stannyl]oxystannyl]oxystannyl] octanoate
CID 23071227
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020

Frequently Asked Questions

What is the IUPAC name of 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate?
The IUPAC name of 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate (CID 139654458) is 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate.
What is the SMILES notation for 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate?
The canonical SMILES for 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate is CCCC[Sn](CCCC)(OC(=O)CC(O)C(=O)OC)OC(=O)CC(O)C(=O)OC.
What is the InChIKey of 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate?
The InChIKey is CAKNDKLTWSPLPO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H8O5.2C4H9.Sn/c2*1-10-5(9)3(6)2-4(7)8;2*1-3-4-2;/h2*3,6H,2H2,1H3,(H,7,8);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate?
4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate has a molecular weight of 527.16 g/mol, XLogP of 0.96, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[dibutyl-(3-hydroxy-4-methoxy-4-oxobutanoyl)oxystannyl] 1-O-methyl 2-hydroxybutanedioate is sourced from PubChem (CID 139654458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).