2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate

C62H108O23Si5 — CID 140781102

IUPAC2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate
SMILESCCCC1(CC(C)C(=O)OCCOC(=O)C(C)(CC)CC2(C)CC(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C(C)C)O[Si]3(C(C)C)O[Si](C)(CCCOC(=O)C(C)CC(C)(CC4(CC)CC(=O)OC4=O)C(=O)OCCOC2=O)O[Si](C)(C(C)C)O3)CC(=O)OC1=O
InChIInChI=1S/C62H108O23Si5/c1-21-26-62(39-49(64)80-57(62)72)37-47(12)52(67)75-29-30-76-53(68)58(13,22-2)40-59(14)35-45(10)50(65)73-27-24-33-86(16,17)81-88(19,42(4)5)84-90(44(8)9)83-87(18,82-89(20,85-90)43(6)7)34-25-28-74-51(66)46(11)36-60(15,55(70)78-32-31-77-54(59)69)41-61(23-3)38-48(63)79-56(61)71/h42-47H,21-41H2,1-20H3
InChIKeyUWDRMYMZPBFNFY-UHFFFAOYSA-N
MW1361.95 g/mol
LogP11.14
Rot. Bonds18

About 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate

2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate (PubChem CID 140781102) has the molecular formula C62H108O23Si5 and a molecular weight of 1361.95 g/mol. Its IUPAC name is 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate.

Molecular Properties

Compound Name2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate
PubChem CID140781102
Molecular FormulaC62H108O23Si5
Molecular Weight1361.95 g/mol
Exact Mass1360.61
IUPAC Name2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate
SMILESCCCC1(CC(C)C(=O)OCCOC(=O)C(C)(CC)CC2(C)CC(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C(C)C)O[Si]3(C(C)C)O[Si](C)(CCCOC(=O)C(C)CC(C)(CC4(CC)CC(=O)OC4=O)C(=O)OCCOC2=O)O[Si](C)(C(C)C)O3)CC(=O)OC1=O
InChIInChI=1S/C62H108O23Si5/c1-21-26-62(39-49(64)80-57(62)72)37-47(12)52(67)75-29-30-76-53(68)58(13,22-2)40-59(14)35-45(10)50(65)73-27-24-33-86(16,17)81-88(19,42(4)5)84-90(44(8)9)83-87(18,82-89(20,85-90)43(6)7)34-25-28-74-51(66)46(11)36-60(15,55(70)78-32-31-77-54(59)69)41-61(23-3)38-48(63)79-56(61)71/h42-47H,21-41H2,1-20H3
InChIKeyUWDRMYMZPBFNFY-UHFFFAOYSA-N
XLogP11.14
TPSA290.69 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.95
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate?
The IUPAC name of 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate (CID 140781102) is 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate.
What is the SMILES notation for 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate?
The canonical SMILES for 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate is CCCC1(CC(C)C(=O)OCCOC(=O)C(C)(CC)CC2(C)CC(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C(C)C)O[Si]3(C(C)C)O[Si](C)(CCCOC(=O)C(C)CC(C)(CC4(CC)CC(=O)OC4=O)C(=O)OCCOC2=O)O[Si](C)(C(C)C)O3)CC(=O)OC1=O.
What is the InChIKey of 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate?
The InChIKey is UWDRMYMZPBFNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H108O23Si5/c1-21-26-62(39-49(64)80-57(62)72)37-47(12)52(67)75-29-30-76-53(68)58(13,22-2)40-59(14)35-45(10)50(65)73-27-24-33-86(16,17)81-88(19,42(4)5)84-90(44(8)9)83-87(18,82-89(20,85-90)43(6)7)34-25-28-74-51(66)46(11)36-60(15,55(70)78-32-31-77-54(59)69)41-61(23-3)38-48(63)79-56(61)71/h42-47H,21-41H2,1-20H3.
What are the key properties of 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate?
2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate has a molecular weight of 1361.95 g/mol, XLogP of 11.14, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dioxo-3-propyloxolan-3-yl)-2-methylpropanoyl]oxyethyl 2-[[20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,20,22,28,30-nonamethyl-10,14,19,23-tetraoxo-1,3,30-tri(propan-2-yl)-2,4,9,15,18,24,29,31,32-nonaoxa-1,3,5,28,30-pentasilabicyclo[26.3.1]dotriacontan-13-yl]methyl]-2-methylbutanoate is sourced from PubChem (CID 140781102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).