[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

C60H48O30 — CID 23426714

IUPAC[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
SMILESCC(=O)OC1=C2Oc3c(c(OC(C)=O)cc(OC(C)=O)c3Oc3cc(OC(C)=O)cc(OC(C)=O)c3)OC2=C(c2c(OC(C)=O)cc3c(c2OC(C)=O)Oc2c(Oc4cc(OC(C)=O)cc(OC(C)=O)c4)c(OC(C)=O)cc(OC(C)=O)c2O3)C(OC(C)=O)C1
InChIInChI=1S/C60H48O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-44(80-30(8)68)21-46(82-32(10)70)55-59(53)90-52-48(87-55)20-42(78-28(6)66)49(57(52)84-34(12)72)50-41(77-27(5)65)19-43(79-29(7)67)51-58(50)88-56-47(83-33(11)71)22-45(81-31(9)69)54(60(56)89-51)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-18,20-22,41H,19H2,1-12H3
InChIKeyFRGKDTVPHOXKRL-UHFFFAOYSA-N
MW1249.01 g/mol
LogP8.71
Rot. Bonds17

About [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

[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 (PubChem CID 23426714) has the molecular formula C60H48O30 and a molecular weight of 1249.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23426714
Molecular FormulaC60H48O30
Molecular Weight1249.01 g/mol
Exact Mass1248.22
IUPAC Name[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
SMILESCC(=O)OC1=C2Oc3c(c(OC(C)=O)cc(OC(C)=O)c3Oc3cc(OC(C)=O)cc(OC(C)=O)c3)OC2=C(c2c(OC(C)=O)cc3c(c2OC(C)=O)Oc2c(Oc4cc(OC(C)=O)cc(OC(C)=O)c4)c(OC(C)=O)cc(OC(C)=O)c2O3)C(OC(C)=O)C1
InChIInChI=1S/C60H48O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-44(80-30(8)68)21-46(82-32(10)70)55-59(53)90-52-48(87-55)20-42(78-28(6)66)49(57(52)84-34(12)72)50-41(77-27(5)65)19-43(79-29(7)67)51-58(50)88-56-47(83-33(11)71)22-45(81-31(9)69)54(60(56)89-51)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-18,20-22,41H,19H2,1-12H3
InChIKeyFRGKDTVPHOXKRL-UHFFFAOYSA-N
XLogP8.71
TPSA370.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.01
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1=C2Oc3c(c(OC(C)=O)cc(OC(C)=O)c3Oc3cc(OC(C)=O)cc(OC(C)=O)c3)OC2=C(c2c(OC(C)=O)cc3c(c2OC(C)=O)Oc2c(Oc4cc(OC(C)=O)cc(OC(C)=O)c4)c(OC(C)=O)cc(OC(C)=O)c2O3)C(OC(C)=O)C1.
What is the InChIKey of [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?
The InChIKey is FRGKDTVPHOXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-44(80-30(8)68)21-46(82-32(10)70)55-59(53)90-52-48(87-55)20-42(78-28(6)66)49(57(52)84-34(12)72)50-41(77-27(5)65)19-43(79-29(7)67)51-58(50)88-56-47(83-33(11)71)22-45(81-31(9)69)54(60(56)89-51)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-18,20-22,41H,19H2,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 1249.01 g/mol, XLogP of 8.71, 17 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23426714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).