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

C44H38O23 — CID 15689630

IUPAC[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(Oc3cc(OC(C)=O)c(Oc4cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c4)c(OC(C)=O)c3)c(OC(C)=O)c2)c(OC(C)=O)c1
InChIInChI=1S/C44H38O23/c1-19(45)55-29-11-35(58-22(4)48)42(36(12-29)59-23(5)49)66-31-15-39(62-26(8)52)44(40(16-31)63-27(9)53)67-32-17-37(60-24(6)50)43(38(18-32)61-25(7)51)65-30-13-33(56-20(2)46)41(64-28(10)54)34(14-30)57-21(3)47/h11-18H,1-10H3
InChIKeySXUOKYYNQPXSLQ-UHFFFAOYSA-N
MW934.76 g/mol
LogP6.32
Rot. Bonds16

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

[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate (PubChem CID 15689630) has the molecular formula C44H38O23 and a molecular weight of 934.76 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
PubChem CID15689630
Molecular FormulaC44H38O23
Molecular Weight934.76 g/mol
Exact Mass934.18
IUPAC Name[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(Oc3cc(OC(C)=O)c(Oc4cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c4)c(OC(C)=O)c3)c(OC(C)=O)c2)c(OC(C)=O)c1
InChIInChI=1S/C44H38O23/c1-19(45)55-29-11-35(58-22(4)48)42(36(12-29)59-23(5)49)66-31-15-39(62-26(8)52)44(40(16-31)63-27(9)53)67-32-17-37(60-24(6)50)43(38(18-32)61-25(7)51)65-30-13-33(56-20(2)46)41(64-28(10)54)34(14-30)57-21(3)47/h11-18H,1-10H3
InChIKeySXUOKYYNQPXSLQ-UHFFFAOYSA-N
XLogP6.32
TPSA290.69 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.76
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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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
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[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
[3,5-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
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
[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-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate?
The IUPAC name of [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate (CID 15689630) is [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate.
What is the SMILES notation for [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate?
The canonical SMILES for [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(Oc3cc(OC(C)=O)c(Oc4cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c4)c(OC(C)=O)c3)c(OC(C)=O)c2)c(OC(C)=O)c1.
What is the InChIKey of [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate?
The InChIKey is SXUOKYYNQPXSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O23/c1-19(45)55-29-11-35(58-22(4)48)42(36(12-29)59-23(5)49)66-31-15-39(62-26(8)52)44(40(16-31)63-27(9)53)67-32-17-37(60-24(6)50)43(38(18-32)61-25(7)51)65-30-13-33(56-20(2)46)41(64-28(10)54)34(14-30)57-21(3)47/h11-18H,1-10H3.
What are the key properties of [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate?
[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate has a molecular weight of 934.76 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate is sourced from PubChem (CID 15689630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).