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

C52H44O26 — CID 162945206

IUPAC[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2Oc2c(OC(C)=O)ccc(Oc3c(OC(C)=O)cc(OC(C)=O)cc3Oc3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c1
InChIInChI=1S/C52H44O26/c1-23(53)64-34-14-35(65-24(2)54)16-36(15-34)75-48-42(70-29(7)59)17-38(67-26(4)56)21-46(48)78-52-40(69-28(6)58)12-13-41(51(52)74-33(11)63)76-50-45(73-32(10)62)20-39(68-27(5)57)22-47(50)77-49-43(71-30(8)60)18-37(66-25(3)55)19-44(49)72-31(9)61/h12-22H,1-11H3
InChIKeyMKMTYAIKFXPQQW-UHFFFAOYSA-N
MW1084.90 g/mol
LogP8.03
Rot. Bonds19

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

[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate (PubChem CID 162945206) has the molecular formula C52H44O26 and a molecular weight of 1084.90 g/mol. Its IUPAC name is [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate
PubChem CID162945206
Molecular FormulaC52H44O26
Molecular Weight1084.90 g/mol
Exact Mass1084.21
IUPAC Name[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2Oc2c(OC(C)=O)ccc(Oc3c(OC(C)=O)cc(OC(C)=O)cc3Oc3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c1
InChIInChI=1S/C52H44O26/c1-23(53)64-34-14-35(65-24(2)54)16-36(15-34)75-48-42(70-29(7)59)17-38(67-26(4)56)21-46(48)78-52-40(69-28(6)58)12-13-41(51(52)74-33(11)63)76-50-45(73-32(10)62)20-39(68-27(5)57)22-47(50)77-49-43(71-30(8)60)18-37(66-25(3)55)19-44(49)72-31(9)61/h12-22H,1-11H3
InChIKeyMKMTYAIKFXPQQW-UHFFFAOYSA-N
XLogP8.03
TPSA326.22 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.90
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate with MolForge

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Related Compounds

[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767
[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
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
CID 163099880
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
(3,4-dimethoxyphenyl) acetate
CID 593001
[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-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate?
The IUPAC name of [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) is [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)cc2Oc2c(OC(C)=O)ccc(Oc3c(OC(C)=O)cc(OC(C)=O)cc3Oc3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate?
The InChIKey is MKMTYAIKFXPQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44O26/c1-23(53)64-34-14-35(65-24(2)54)16-36(15-34)75-48-42(70-29(7)59)17-38(67-26(4)56)21-46(48)78-52-40(69-28(6)58)12-13-41(51(52)74-33(11)63)76-50-45(73-32(10)62)20-39(68-27(5)57)22-47(50)77-49-43(71-30(8)60)18-37(66-25(3)55)19-44(49)72-31(9)61/h12-22H,1-11H3.
What are the key properties of [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate?
[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate has a molecular weight of 1084.90 g/mol, XLogP of 8.03, 19 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate is sourced from PubChem (CID 162945206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).