[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate

C26H28O10 — CID 163809013

IUPAC[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
SMILESCOCC(O)COc1ccc(-c2ccc(OCC(O)COC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIInChI=1S/C26H28O10/c1-33-12-19(27)13-34-21-6-2-16(3-7-21)17-4-8-22(9-5-17)35-14-20(28)15-36-26(32)18-10-23(29)25(31)24(30)11-18/h2-11,19-20,27-31H,12-15H2,1H3
InChIKeyKYXLKSDJCDOXQC-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.45
Rot. Bonds12

About [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate

[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate (PubChem CID 163809013) has the molecular formula C26H28O10 and a molecular weight of 500.50 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
PubChem CID163809013
Molecular FormulaC26H28O10
Molecular Weight500.50 g/mol
Exact Mass500.17
IUPAC Name[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate
SMILESCOCC(O)COc1ccc(-c2ccc(OCC(O)COC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIInChI=1S/C26H28O10/c1-33-12-19(27)13-34-21-6-2-16(3-7-21)17-4-8-22(9-5-17)35-14-20(28)15-36-26(32)18-10-23(29)25(31)24(30)11-18/h2-11,19-20,27-31H,12-15H2,1H3
InChIKeyKYXLKSDJCDOXQC-UHFFFAOYSA-N
XLogP2.45
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[4-[4-[2-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxypropoxy]phenyl]sulfonylphenoxy]propyl] 3,4,5-trihydroxybenzoate
CID 163571118
(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
CID 59017835
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402
tris[3-[4-(4-cyanophenyl)phenoxy]-2-methylpropyl] benzene-1,3,5-tricarboxylate
CID 102025560
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate (CID 163809013) is [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate is COCC(O)COc1ccc(-c2ccc(OCC(O)COC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate?
The InChIKey is KYXLKSDJCDOXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O10/c1-33-12-19(27)13-34-21-6-2-16(3-7-21)17-4-8-22(9-5-17)35-14-20(28)15-36-26(32)18-10-23(29)25(31)24(30)11-18/h2-11,19-20,27-31H,12-15H2,1H3.
What are the key properties of [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate?
[2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate has a molecular weight of 500.50 g/mol, XLogP of 2.45, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[4-(2-hydroxy-3-methoxypropoxy)phenyl]phenoxy]propyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163809013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).