[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate

C22H36O9 — CID 121326930

IUPAC[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)CC(=O)CCCCCOC
InChIInChI=1S/C22H36O9/c1-7-14(2)20(25)30-16(4)22(27)31-17(5)21(26)29-15(3)19(24)13-18(23)11-9-8-10-12-28-6/h14-17H,7-13H2,1-6H3/t14-,15+,16+,17+/m0/s1
InChIKeyQIKUDQGNXPMXCF-YLFCFFPRSA-N
MW444.52 g/mol
LogP2.56
Rot. Bonds16

About [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate

[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate (PubChem CID 121326930) has the molecular formula C22H36O9 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate
PubChem CID121326930
Molecular FormulaC22H36O9
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)CC(=O)CCCCCOC
InChIInChI=1S/C22H36O9/c1-7-14(2)20(25)30-16(4)22(27)31-17(5)21(26)29-15(3)19(24)13-18(23)11-9-8-10-12-28-6/h14-17H,7-13H2,1-6H3/t14-,15+,16+,17+/m0/s1
InChIKeyQIKUDQGNXPMXCF-YLFCFFPRSA-N
XLogP2.56
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-14-methoxytetradecan-3-one
CID 163588324
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
CID 87459895
2-methyldodecane-3,5-dione
CID 62875134
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
[1-[2-[2-[2-[hexoxy(methyl)phosphoryl]oxypropanoyloxy]propanoyloxy]ethoxy]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 59974482
6-methoxyhexyl 2-methylpropanoate
CID 135199835
1-methoxynonan-4-one
CID 65091900
6-methoxy-3-oxohexanoic acid
CID 57018252
10-methyl-9-methylidenedodecan-3-one
CID 123893300

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate (CID 121326930) is [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)CC(=O)CCCCCOC.
What is the InChIKey of [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate?
The InChIKey is QIKUDQGNXPMXCF-YLFCFFPRSA-N. The full InChI is InChI=1S/C22H36O9/c1-7-14(2)20(25)30-16(4)22(27)31-17(5)21(26)29-15(3)19(24)13-18(23)11-9-8-10-12-28-6/h14-17H,7-13H2,1-6H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate?
[(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate has a molecular weight of 444.52 g/mol, XLogP of 2.56, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-1-[(2R)-10-methoxy-3,5-dioxodecan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 121326930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).