[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate

C42H36O21 — CID 23426767

IUPAC[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
SMILESCC(=O)Oc1cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc(Oc2c(OC(C)=O)cc(Oc3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)cc2OC(C)=O)c1
InChIInChI=1S/C42H36O21/c1-19(43)52-28-10-29(61-40-34(55-22(4)46)13-31(53-20(2)44)14-35(40)56-23(5)47)12-30(11-28)62-41-38(59-26(8)50)17-33(18-39(41)60-27(9)51)63-42-36(57-24(6)48)15-32(54-21(3)45)16-37(42)58-25(7)49/h10-18H,1-9H3
InChIKeyRYGVPRMEPIUXRI-UHFFFAOYSA-N
MW876.73 g/mol
LogP6.39
Rot. Bonds15

About [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate

[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate (PubChem CID 23426767) has the molecular formula C42H36O21 and a molecular weight of 876.73 g/mol. Its IUPAC name is [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate.

Molecular Properties

Compound Name[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
PubChem CID23426767
Molecular FormulaC42H36O21
Molecular Weight876.73 g/mol
Exact Mass876.17
IUPAC Name[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
SMILESCC(=O)Oc1cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc(Oc2c(OC(C)=O)cc(Oc3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)cc2OC(C)=O)c1
InChIInChI=1S/C42H36O21/c1-19(43)52-28-10-29(61-40-34(55-22(4)46)13-31(53-20(2)44)14-35(40)56-23(5)47)12-30(11-28)62-41-38(59-26(8)50)17-33(18-39(41)60-27(9)51)63-42-36(57-24(6)48)15-32(54-21(3)45)16-37(42)58-25(7)49/h10-18H,1-9H3
InChIKeyRYGVPRMEPIUXRI-UHFFFAOYSA-N
XLogP6.39
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
CID 15689630
[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
CID 3085355
[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate
CID 162945206
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
CID 163099880
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428251
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate?
The IUPAC name of [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate (CID 23426767) is [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate.
What is the SMILES notation for [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate?
The canonical SMILES for [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate is CC(=O)Oc1cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc(Oc2c(OC(C)=O)cc(Oc3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)cc2OC(C)=O)c1.
What is the InChIKey of [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate?
The InChIKey is RYGVPRMEPIUXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O21/c1-19(43)52-28-10-29(61-40-34(55-22(4)46)13-31(53-20(2)44)14-35(40)56-23(5)47)12-30(11-28)62-41-38(59-26(8)50)17-33(18-39(41)60-27(9)51)63-42-36(57-24(6)48)15-32(54-21(3)45)16-37(42)58-25(7)49/h10-18H,1-9H3.
What are the key properties of [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate?
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate has a molecular weight of 876.73 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate is sourced from PubChem (CID 23426767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).