methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate

C18H29GaO11 — CID 139239326

IUPACmethyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
SMILESCOC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)O[Ga](C)C
InChIInChI=1S/C16H23O11.2CH3.Ga/c1-7(17)12(18)24-9(3)14(20)26-11(5)16(22)27-10(4)15(21)25-8(2)13(19)23-6;;;/h7-11H,1-6H3;2*1H3;/q-1;;;+1/t7-,8-,9-,10+,11+;;;/m0.../s1
InChIKeyYHFCCHSLVOBOPF-JREXWKFNSA-N
MW491.14 g/mol
LogP0.54
Rot. Bonds11

About methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate

methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate (PubChem CID 139239326) has the molecular formula C18H29GaO11 and a molecular weight of 491.14 g/mol. Its IUPAC name is methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
PubChem CID139239326
Molecular FormulaC18H29GaO11
Molecular Weight491.14 g/mol
Exact Mass490.10
IUPAC Namemethyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
SMILESCOC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)O[Ga](C)C
InChIInChI=1S/C16H23O11.2CH3.Ga/c1-7(17)12(18)24-9(3)14(20)26-11(5)16(22)27-10(4)15(21)25-8(2)13(19)23-6;;;/h7-11H,1-6H3;2*1H3;/q-1;;;+1/t7-,8-,9-,10+,11+;;;/m0.../s1
InChIKeyYHFCCHSLVOBOPF-JREXWKFNSA-N
XLogP0.54
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.14
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-carbonofluoridoyloxypropanoate
CID 87672150
bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate
CID 11748131
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
methyl 2-methoxypropanoate;hydrochloride
CID 174449160
methyl (2S)-2-(aminomethoxycarbonyloxy)propanoate
CID 155065412
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
methyl 2-methylpropanoate;titanium
CID 174633551
2-methoxycarbonyloxyethyl 2-(2-methoxycarbonyloxypropanoyloxy)propanoate
CID 20768535
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11012872
[1-[methyl(2-oxopropyl)amino]-1-oxopropan-2-yl] 2-methoxypropanoate
CID 157304502
dimethyl 2-methoxycarbonyloxypropanedioate
CID 88550478
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 156757405

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate (CID 139239326) is methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate is COC(=O)[C@H](C)OC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)O[Ga](C)C.
What is the InChIKey of methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate?
The InChIKey is YHFCCHSLVOBOPF-JREXWKFNSA-N. The full InChI is InChI=1S/C16H23O11.2CH3.Ga/c1-7(17)12(18)24-9(3)14(20)26-11(5)16(22)27-10(4)15(21)25-8(2)13(19)23-6;;;/h7-11H,1-6H3;2*1H3;/q-1;;;+1/t7-,8-,9-,10+,11+;;;/m0.../s1.
What are the key properties of methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate?
methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate has a molecular weight of 491.14 g/mol, XLogP of 0.54, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-dimethylgallanyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate is sourced from PubChem (CID 139239326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).