[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate

C24H30O11 — CID 126547505

IUPAC[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate
SMILESCCC(C)(CCOC(=O)c1cc(O)c(O)c(O)c1)OCC(C)(C)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C24H30O11/c1-5-24(4,6-7-33-21(31)13-8-15(25)19(29)16(26)9-13)34-12-23(2,3)35-22(32)14-10-17(27)20(30)18(28)11-14/h8-11,25-30H,5-7,12H2,1-4H3
InChIKeyXBKDXJBQOLUCIK-UHFFFAOYSA-N
MW494.49 g/mol
LogP3.29
Rot. Bonds10

About [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate

[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate (PubChem CID 126547505) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate
PubChem CID126547505
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate
SMILESCCC(C)(CCOC(=O)c1cc(O)c(O)c(O)c1)OCC(C)(C)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C24H30O11/c1-5-24(4,6-7-33-21(31)13-8-15(25)19(29)16(26)9-13)34-12-23(2,3)35-22(32)14-10-17(27)20(30)18(28)11-14/h8-11,25-30H,5-7,12H2,1-4H3
InChIKeyXBKDXJBQOLUCIK-UHFFFAOYSA-N
XLogP3.29
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.49
LogP ≤ 53.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate 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

[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] 3,4,5-trihydroxybenzoate
CID 89262538
propyl 3,4,5-trihydroxybenzoate
CID 4947
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate (CID 126547505) is [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate is CCC(C)(CCOC(=O)c1cc(O)c(O)c(O)c1)OCC(C)(C)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate?
The InChIKey is XBKDXJBQOLUCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O11/c1-5-24(4,6-7-33-21(31)13-8-15(25)19(29)16(26)9-13)34-12-23(2,3)35-22(32)14-10-17(27)20(30)18(28)11-14/h8-11,25-30H,5-7,12H2,1-4H3.
What are the key properties of [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate?
[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate has a molecular weight of 494.49 g/mol, XLogP of 3.29, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 126547505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).