[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate

C25H23NO12 — CID 143609429

IUPAC[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
SMILESNC(COC(=O)c1ccc(O)c(O)c1)(COC(=O)c1ccc(O)c(O)c1)COC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C25H23NO12/c26-25(10-36-22(33)13-1-4-16(27)19(30)7-13,11-37-23(34)14-2-5-17(28)20(31)8-14)12-38-24(35)15-3-6-18(29)21(32)9-15/h1-9,27-32H,10-12,26H2
InChIKeyZFNFHWLKEDBXSW-UHFFFAOYSA-N
MW529.45 g/mol
LogP1.49
Rot. Bonds9

About [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate

[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate (PubChem CID 143609429) has the molecular formula C25H23NO12 and a molecular weight of 529.45 g/mol. Its IUPAC name is [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
PubChem CID143609429
Molecular FormulaC25H23NO12
Molecular Weight529.45 g/mol
Exact Mass529.12
IUPAC Name[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
SMILESNC(COC(=O)c1ccc(O)c(O)c1)(COC(=O)c1ccc(O)c(O)c1)COC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C25H23NO12/c26-25(10-36-22(33)13-1-4-16(27)19(30)7-13,11-37-23(34)14-2-5-17(28)20(31)8-14)12-38-24(35)15-3-6-18(29)21(32)9-15/h1-9,27-32H,10-12,26H2
InChIKeyZFNFHWLKEDBXSW-UHFFFAOYSA-N
XLogP1.49
TPSA226.30 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 51.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate 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

amino 3,4-dihydroxybenzoate
CID 91429810
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
decyl 3,4-dihydroxybenzoate
CID 10063047
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
(2,3,4,5,6-pentahydroxyphenyl) 3,4-dihydroxybenzoate
CID 87490994
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid
CID 139586744
2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
CID 176803074
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate?
The IUPAC name of [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate (CID 143609429) is [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate?
The canonical SMILES for [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate is NC(COC(=O)c1ccc(O)c(O)c1)(COC(=O)c1ccc(O)c(O)c1)COC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate?
The InChIKey is ZFNFHWLKEDBXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO12/c26-25(10-36-22(33)13-1-4-16(27)19(30)7-13,11-37-23(34)14-2-5-17(28)20(31)8-14)12-38-24(35)15-3-6-18(29)21(32)9-15/h1-9,27-32H,10-12,26H2.
What are the key properties of [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate?
[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate has a molecular weight of 529.45 g/mol, XLogP of 1.49, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 143609429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).