[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate

C36H36O15 — CID 67989294

IUPAC[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIInChI=1S/C36H36O15/c1-40-25-10-19(11-26(41-2)31(25)46-7)34(37)49-22-16-23(50-35(38)20-12-27(42-3)32(47-8)28(13-20)43-4)18-24(17-22)51-36(39)21-14-29(44-5)33(48-9)30(15-21)45-6/h10-18H,1-9H3
InChIKeyMLJSMHDBEZYXJV-UHFFFAOYSA-N
MW708.67 g/mol
LogP5.42
Rot. Bonds15

About [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate

[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 67989294) has the molecular formula C36H36O15 and a molecular weight of 708.67 g/mol. Its IUPAC name is [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID67989294
Molecular FormulaC36H36O15
Molecular Weight708.67 g/mol
Exact Mass708.21
IUPAC Name[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIInChI=1S/C36H36O15/c1-40-25-10-19(11-26(41-2)31(25)46-7)34(37)49-22-16-23(50-35(38)20-12-27(42-3)32(47-8)28(13-20)43-4)18-24(17-22)51-36(39)21-14-29(44-5)33(48-9)30(15-21)45-6/h10-18H,1-9H3
InChIKeyMLJSMHDBEZYXJV-UHFFFAOYSA-N
XLogP5.42
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(2-carbamoyl-5-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 18084445
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[4-[(4-methylphenyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1193343
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate (CID 67989294) is [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC.
What is the InChIKey of [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is MLJSMHDBEZYXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O15/c1-40-25-10-19(11-26(41-2)31(25)46-7)34(37)49-22-16-23(50-35(38)20-12-27(42-3)32(47-8)28(13-20)43-4)18-24(17-22)51-36(39)21-14-29(44-5)33(48-9)30(15-21)45-6/h10-18H,1-9H3.
What are the key properties of [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate?
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 708.67 g/mol, XLogP of 5.42, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 67989294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).