3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate

C29H44O14 — CID 21079449

IUPAC3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(C)=O)C(=O)OCC(C)(C)COC(=O)C(CCC(=O)OC)(CCC(=O)OC)C(C)=O
InChIInChI=1S/C29H44O14/c1-19(30)28(13-9-21(32)38-5,14-10-22(33)39-6)25(36)42-17-27(3,4)18-43-26(37)29(20(2)31,15-11-23(34)40-7)16-12-24(35)41-8/h9-18H2,1-8H3
InChIKeyBXENOBWKEXZZFX-UHFFFAOYSA-N
MW616.66 g/mol
LogP2.06
Rot. Bonds20

About 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate

3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate (PubChem CID 21079449) has the molecular formula C29H44O14 and a molecular weight of 616.66 g/mol. Its IUPAC name is 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
PubChem CID21079449
Molecular FormulaC29H44O14
Molecular Weight616.66 g/mol
Exact Mass616.27
IUPAC Name3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(C)=O)C(=O)OCC(C)(C)COC(=O)C(CCC(=O)OC)(CCC(=O)OC)C(C)=O
InChIInChI=1S/C29H44O14/c1-19(30)28(13-9-21(32)38-5,14-10-22(33)39-6)25(36)42-17-27(3,4)18-43-26(37)29(20(2)31,15-11-23(34)40-7)16-12-24(35)41-8/h9-18H2,1-8H3
InChIKeyBXENOBWKEXZZFX-UHFFFAOYSA-N
XLogP2.06
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
dimethyl 4-acetyl-4-propanoylheptanedioate
CID 20820343
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
CID 158748387
dimethyl 2,2-dimethylhexanedioate
CID 28400
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate (CID 21079449) is 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate is COC(=O)CCC(CCC(=O)OC)(C(C)=O)C(=O)OCC(C)(C)COC(=O)C(CCC(=O)OC)(CCC(=O)OC)C(C)=O.
What is the InChIKey of 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate?
The InChIKey is BXENOBWKEXZZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O14/c1-19(30)28(13-9-21(32)38-5,14-10-22(33)39-6)25(36)42-17-27(3,4)18-43-26(37)29(20(2)31,15-11-23(34)40-7)16-12-24(35)41-8/h9-18H2,1-8H3.
What are the key properties of 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate?
3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate has a molecular weight of 616.66 g/mol, XLogP of 2.06, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate is sourced from PubChem (CID 21079449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).