[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate

C34H30O17 — CID 3085355

IUPAC[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c1
InChIInChI=1S/C34H30O17/c1-15(35)43-23-9-24(44-16(2)36)11-25(10-23)51-33-30(49-21(7)41)14-29(48-20(6)40)32(34(33)50-22(8)42)31-27(46-18(4)38)12-26(45-17(3)37)13-28(31)47-19(5)39/h9-14H,1-8H3
InChIKeyITMKVWJTHUXBLD-UHFFFAOYSA-N
MW710.60 g/mol
LogP4.55
Rot. Bonds11

About [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate

[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate (PubChem CID 3085355) has the molecular formula C34H30O17 and a molecular weight of 710.60 g/mol. Its IUPAC name is [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
PubChem CID3085355
Molecular FormulaC34H30O17
Molecular Weight710.60 g/mol
Exact Mass710.15
IUPAC Name[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c1
InChIInChI=1S/C34H30O17/c1-15(35)43-23-9-24(44-16(2)36)11-25(10-23)51-33-30(49-21(7)41)14-29(48-20(6)40)32(34(33)50-22(8)42)31-27(46-18(4)38)12-26(45-17(3)37)13-28(31)47-19(5)39/h9-14H,1-8H3
InChIKeyITMKVWJTHUXBLD-UHFFFAOYSA-N
XLogP4.55
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[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-[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
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[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
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428251
[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
[4,7,9-triacetyloxy-6-(3,5-diacetyloxyphenoxy)-1-[1,3,6,8-tetraacetyloxy-9-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-2-yl]-2,3-dihydrodibenzo-p-dioxin-2-yl] acetate
CID 23426714
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate (CID 3085355) is [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)cc3OC(C)=O)c2OC(C)=O)c1.
What is the InChIKey of [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate?
The InChIKey is ITMKVWJTHUXBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O17/c1-15(35)43-23-9-24(44-16(2)36)11-25(10-23)51-33-30(49-21(7)41)14-29(48-20(6)40)32(34(33)50-22(8)42)31-27(46-18(4)38)12-26(45-17(3)37)13-28(31)47-19(5)39/h9-14H,1-8H3.
What are the key properties of [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate?
[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate has a molecular weight of 710.60 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate is sourced from PubChem (CID 3085355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).