[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate

C31H44O13 — CID 163763196

IUPAC[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate
SMILESCOCC(O)COCC(C)(COCOCC(O)COC(=O)c1ccc(O)cc1)COCC(O)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H44O13/c1-22-4-6-23(7-5-22)29(36)43-16-27(34)14-40-19-31(2,18-39-13-26(33)12-38-3)20-42-21-41-15-28(35)17-44-30(37)24-8-10-25(32)11-9-24/h4-11,26-28,32-35H,12-21H2,1-3H3
InChIKeyFLYJQGONRHSQNN-UHFFFAOYSA-N
MW624.68 g/mol
LogP1.47
Rot. Bonds22

About [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate

[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate (PubChem CID 163763196) has the molecular formula C31H44O13 and a molecular weight of 624.68 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate
PubChem CID163763196
Molecular FormulaC31H44O13
Molecular Weight624.68 g/mol
Exact Mass624.28
IUPAC Name[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate
SMILESCOCC(O)COCC(C)(COCOCC(O)COC(=O)c1ccc(O)cc1)COCC(O)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H44O13/c1-22-4-6-23(7-5-22)29(36)43-16-27(34)14-40-19-31(2,18-39-13-26(33)12-38-3)20-42-21-41-15-28(35)17-44-30(37)24-8-10-25(32)11-9-24/h4-11,26-28,32-35H,12-21H2,1-3H3
InChIKeyFLYJQGONRHSQNN-UHFFFAOYSA-N
XLogP1.47
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate with MolForge

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Related Compounds

ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
CID 170257733
methoxymethyl 4-hydroxybenzoate
CID 58114704
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
propyl 4-hydroxybenzoate
CID 66683808
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate
CID 173499285
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate?
The IUPAC name of [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate (CID 163763196) is [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate.
What is the SMILES notation for [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate?
The canonical SMILES for [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate is COCC(O)COCC(C)(COCOCC(O)COC(=O)c1ccc(O)cc1)COCC(O)COC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate?
The InChIKey is FLYJQGONRHSQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O13/c1-22-4-6-23(7-5-22)29(36)43-16-27(34)14-40-19-31(2,18-39-13-26(33)12-38-3)20-42-21-41-15-28(35)17-44-30(37)24-8-10-25(32)11-9-24/h4-11,26-28,32-35H,12-21H2,1-3H3.
What are the key properties of [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate?
[2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate has a molecular weight of 624.68 g/mol, XLogP of 1.47, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[[2-hydroxy-3-(4-hydroxybenzoyl)oxypropoxy]methoxymethyl]-3-(2-hydroxy-3-methoxypropoxy)-2-methylpropoxy]propyl] 4-methylbenzoate is sourced from PubChem (CID 163763196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).