ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate

C46H52O18 — CID 18943071

IUPACethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate
SMILESCCOC(=O)c1c2c(c(C(c3c4c(c(C(=O)OCC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)OCC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c1OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C46H52O18/c1-16-50-38(47)23-32-26(53-41(4,5)59-32)20(27-33(23)60-42(6,7)54-27)19(21-28-34(61-43(8,9)55-28)24(39(48)51-17-2)35-29(21)56-44(10,11)62-35)22-30-36(63-45(12,13)57-30)25(40(49)52-18-3)37-31(22)58-46(14,15)64-37/h19H,16-18H2,1-15H3
InChIKeySPPSBCCTAXOJAH-UHFFFAOYSA-N
MW892.90 g/mol
LogP8.44
Rot. Bonds9

About ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate

ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate (PubChem CID 18943071) has the molecular formula C46H52O18 and a molecular weight of 892.90 g/mol. Its IUPAC name is ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate
PubChem CID18943071
Molecular FormulaC46H52O18
Molecular Weight892.90 g/mol
Exact Mass892.32
IUPAC Nameethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate
SMILESCCOC(=O)c1c2c(c(C(c3c4c(c(C(=O)OCC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)OCC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c1OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C46H52O18/c1-16-50-38(47)23-32-26(53-41(4,5)59-32)20(27-33(23)60-42(6,7)54-27)19(21-28-34(61-43(8,9)55-28)24(39(48)51-17-2)35-29(21)56-44(10,11)62-35)22-30-36(63-45(12,13)57-30)25(40(49)52-18-3)37-31(22)58-46(14,15)64-37/h19H,16-18H2,1-15H3
InChIKeySPPSBCCTAXOJAH-UHFFFAOYSA-N
XLogP8.44
TPSA189.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.90
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate with MolForge

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Related Compounds

ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
CID 90181228
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl 2,5-dichlorothiophene-3,4-dicarboxylate
CID 102280314
ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
CID 167740632
1-[[4-[bis[8-(1-hydroxyethylsulfanyl)-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl]methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-8-yl]sulfanyl]ethanol
CID 173330814
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
2,5-dichloro-4,6-bis(ethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139767095
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate?
The IUPAC name of ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate (CID 18943071) is ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate.
What is the SMILES notation for ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate?
The canonical SMILES for ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate is CCOC(=O)c1c2c(c(C(c3c4c(c(C(=O)OCC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)OCC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c1OC(C)(C)O3)OC(C)(C)O2.
What is the InChIKey of ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate?
The InChIKey is SPPSBCCTAXOJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O18/c1-16-50-38(47)23-32-26(53-41(4,5)59-32)20(27-33(23)60-42(6,7)54-27)19(21-28-34(61-43(8,9)55-28)24(39(48)51-17-2)35-29(21)56-44(10,11)62-35)22-30-36(63-45(12,13)57-30)25(40(49)52-18-3)37-31(22)58-46(14,15)64-37/h19H,16-18H2,1-15H3.
What are the key properties of ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate?
ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate has a molecular weight of 892.90 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate is sourced from PubChem (CID 18943071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).