6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate

C20H22O10 — CID 22895394

IUPAC6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H22O10/c21-13-7-11(8-14(22)17(13)25)19(27)29-5-3-1-2-4-6-30-20(28)12-9-15(23)18(26)16(24)10-12/h7-10,21-26H,1-6H2
InChIKeyKKMQNWAUGKFRNL-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.49
Rot. Bonds9

About 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate

6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate (PubChem CID 22895394) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
PubChem CID22895394
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H22O10/c21-13-7-11(8-14(22)17(13)25)19(27)29-5-3-1-2-4-6-30-20(28)12-9-15(23)18(26)16(24)10-12/h7-10,21-26H,1-6H2
InChIKeyKKMQNWAUGKFRNL-UHFFFAOYSA-N
XLogP2.49
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 52.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 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

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 102031137
propyl 3,4,5-trihydroxybenzoate
CID 4947
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
9-chloronon-4-ynyl 3,4,5-trihydroxybenzoate
CID 129161972
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate (CID 22895394) is 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate is O=C(OCCCCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate?
The InChIKey is KKMQNWAUGKFRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O10/c21-13-7-11(8-14(22)17(13)25)19(27)29-5-3-1-2-4-6-30-20(28)12-9-15(23)18(26)16(24)10-12/h7-10,21-26H,1-6H2.
What are the key properties of 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate?
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate has a molecular weight of 422.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 22895394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).