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

C48H42O24 — CID 23428250

IUPAC[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)c(-c4c(OC(C)=O)cc(OC(C)=O)cc4OC(C)=O)c3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C48H42O24/c1-19(49)61-31-13-33(63-21(3)51)41(34(14-31)64-22(4)52)43-37(67-25(7)55)17-39(69-27(9)57)45(47(43)71-29(11)59)46-40(70-28(10)58)18-38(68-26(8)56)44(48(46)72-30(12)60)42-35(65-23(5)53)15-32(62-20(2)50)16-36(42)66-24(6)54/h13-18H,1-12H3
InChIKeyJZHVRTADKKEHAW-UHFFFAOYSA-N
MW1002.84 g/mol
LogP5.79
Rot. Bonds15

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

[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate (PubChem CID 23428250) has the molecular formula C48H42O24 and a molecular weight of 1002.84 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
PubChem CID23428250
Molecular FormulaC48H42O24
Molecular Weight1002.84 g/mol
Exact Mass1002.21
IUPAC Name[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)c(-c4c(OC(C)=O)cc(OC(C)=O)cc4OC(C)=O)c3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C48H42O24/c1-19(49)61-31-13-33(63-21(3)51)41(34(14-31)64-22(4)52)43-37(67-25(7)55)17-39(69-27(9)57)45(47(43)71-29(11)59)46-40(70-28(10)58)18-38(68-26(8)56)44(48(46)72-30(12)60)42-35(65-23(5)53)15-32(62-20(2)50)16-36(42)66-24(6)54/h13-18H,1-12H3
InChIKeyJZHVRTADKKEHAW-UHFFFAOYSA-N
XLogP5.79
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.84
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428251
[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-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
CID 15689630
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806
[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
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
CID 163099880
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
The IUPAC name of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate (CID 23428250) is [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate.
What is the SMILES notation for [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
The canonical SMILES for [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)cc(OC(C)=O)c(-c4c(OC(C)=O)cc(OC(C)=O)cc4OC(C)=O)c3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
The InChIKey is JZHVRTADKKEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O24/c1-19(49)61-31-13-33(63-21(3)51)41(34(14-31)64-22(4)52)43-37(67-25(7)55)17-39(69-27(9)57)45(47(43)71-29(11)59)46-40(70-28(10)58)18-38(68-26(8)56)44(48(46)72-30(12)60)42-35(65-23(5)53)15-32(62-20(2)50)16-36(42)66-24(6)54/h13-18H,1-12H3.
What are the key properties of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate has a molecular weight of 1002.84 g/mol, XLogP of 5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate is sourced from PubChem (CID 23428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).