20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone

C44H82O16Si5 — CID 140781103

IUPAC20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone
SMILESCCC1(CC2(C)CC(C)C(=O)OCCC[Si]3(C)O[Si](C)(C(C)C)O[Si](C(C)C)(O3)O[Si](C)(C(C)C)O[Si](C)(C)CCCOC(=O)C(C)CC(C)(C)C(=O)OCCOC2=O)CC(=O)OC1=O
InChIInChI=1S/C44H82O16Si5/c1-18-44(29-36(45)55-41(44)50)30-43(12)28-35(9)38(47)52-22-20-26-62(15)57-64(17,32(4)5)60-65(58-62,33(6)7)59-63(16,31(2)3)56-61(13,14)25-19-21-51-37(46)34(8)27-42(10,11)39(48)53-23-24-54-40(43)49/h31-35H,18-30H2,1-17H3
InChIKeyGFNGWHUGZAHGKL-UHFFFAOYSA-N
MW1007.55 g/mol
LogP8.98
Rot. Bonds6

About 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone

20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone (PubChem CID 140781103) has the molecular formula C44H82O16Si5 and a molecular weight of 1007.55 g/mol. Its IUPAC name is 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone.

Molecular Properties

Compound Name20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone
PubChem CID140781103
Molecular FormulaC44H82O16Si5
Molecular Weight1007.55 g/mol
Exact Mass1006.44
IUPAC Name20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone
SMILESCCC1(CC2(C)CC(C)C(=O)OCCC[Si]3(C)O[Si](C)(C(C)C)O[Si](C(C)C)(O3)O[Si](C)(C(C)C)O[Si](C)(C)CCCOC(=O)C(C)CC(C)(C)C(=O)OCCOC2=O)CC(=O)OC1=O
InChIInChI=1S/C44H82O16Si5/c1-18-44(29-36(45)55-41(44)50)30-43(12)28-35(9)38(47)52-22-20-26-62(15)57-64(17,32(4)5)60-65(58-62,33(6)7)59-63(16,31(2)3)56-61(13,14)25-19-21-51-37(46)34(8)27-42(10,11)39(48)53-23-24-54-40(43)49/h31-35H,18-30H2,1-17H3
InChIKeyGFNGWHUGZAHGKL-UHFFFAOYSA-N
XLogP8.98
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.55
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone?
The IUPAC name of 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone (CID 140781103) is 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone.
What is the SMILES notation for 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone?
The canonical SMILES for 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone is CCC1(CC2(C)CC(C)C(=O)OCCC[Si]3(C)O[Si](C)(C(C)C)O[Si](C(C)C)(O3)O[Si](C)(C(C)C)O[Si](C)(C)CCCOC(=O)C(C)CC(C)(C)C(=O)OCCOC2=O)CC(=O)OC1=O.
What is the InChIKey of 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone?
The InChIKey is GFNGWHUGZAHGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O16Si5/c1-18-44(29-36(45)55-41(44)50)30-43(12)28-35(9)38(47)52-22-20-26-62(15)57-64(17,32(4)5)60-65(58-62,33(6)7)59-63(16,31(2)3)56-61(13,14)25-19-21-51-37(46)34(8)27-42(10,11)39(48)53-23-24-54-40(43)49/h31-35H,18-30H2,1-17H3.
What are the key properties of 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone?
20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone has a molecular weight of 1007.55 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(3-ethyl-2,5-dioxooxolan-3-yl)methyl]-3,5,5,11,13,13,20,22,28,30-decamethyl-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]dotriacontane-10,14,19,23-tetrone is sourced from PubChem (CID 140781103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).