3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate

C32H30O11 — CID 132556355

IUPAC3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESO=C(OCCCOC(=O)c1cc(O)c(OCc2ccccc2CO)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C32H30O11/c33-17-21-9-4-5-10-22(21)19-43-30-27(36)15-24(16-28(30)37)32(39)41-12-6-11-40-31(38)23-13-25(34)29(26(35)14-23)42-18-20-7-2-1-3-8-20/h1-5,7-10,13-16,33-37H,6,11-12,17-19H2
InChIKeyVHSUAOFQWGFUIB-UHFFFAOYSA-N
MW590.58 g/mol
LogP4.56
Rot. Bonds13

About 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate

3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate (PubChem CID 132556355) has the molecular formula C32H30O11 and a molecular weight of 590.58 g/mol. Its IUPAC name is 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate
PubChem CID132556355
Molecular FormulaC32H30O11
Molecular Weight590.58 g/mol
Exact Mass590.18
IUPAC Name3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate
SMILESO=C(OCCCOC(=O)c1cc(O)c(OCc2ccccc2CO)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C32H30O11/c33-17-21-9-4-5-10-22(21)19-43-30-27(36)15-24(16-28(30)37)32(39)41-12-6-11-40-31(38)23-13-25(34)29(26(35)14-23)42-18-20-7-2-1-3-8-20/h1-5,7-10,13-16,33-37H,6,11-12,17-19H2
InChIKeyVHSUAOFQWGFUIB-UHFFFAOYSA-N
XLogP4.56
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate with MolForge

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Related Compounds

propyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 50923904
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
3-[3,5-bis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)benzoyl]oxypropyl 3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoate
CID 73058419
2-phenylmethoxybenzene-1,3-diol
CID 15652625
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate
CID 132990681
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
[3-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-4,5-bis(phenylmethoxy)-6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-2-yl]methyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 118873141
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
oxan-3-yl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 159341467

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate?
The IUPAC name of 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate (CID 132556355) is 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate.
What is the SMILES notation for 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate?
The canonical SMILES for 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate is O=C(OCCCOC(=O)c1cc(O)c(OCc2ccccc2CO)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1.
What is the InChIKey of 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate?
The InChIKey is VHSUAOFQWGFUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O11/c33-17-21-9-4-5-10-22(21)19-43-30-27(36)15-24(16-28(30)37)32(39)41-12-6-11-40-31(38)23-13-25(34)29(26(35)14-23)42-18-20-7-2-1-3-8-20/h1-5,7-10,13-16,33-37H,6,11-12,17-19H2.
What are the key properties of 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate?
3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate has a molecular weight of 590.58 g/mol, XLogP of 4.56, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dihydroxy-4-[[2-(hydroxymethyl)phenyl]methoxy]benzoyl]oxypropyl 3,5-dihydroxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 132556355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).