5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene

C47H92O22Si10 — CID 90698136

IUPAC5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene
SMILESC=C.CC[Si]12O[Si]3(CC)O[Si]4(CC)O[Si](CC)(O1)O[Si]1(CC)O[Si](CC)(O2)O[Si](CC)(O3)O[Si](COC(=O)C(C)(C)CC(C)(CC2C(=O)OC(=O)C2CC(C)(C)COC(=O)C2C[Si](C)(C)O[Si](C)(C)C2)C(=O)OC(C)(C)C)(O4)O1
InChIInChI=1S/C45H88O22Si10.C2H4/c1-20-70-56-71(21-2)59-74(24-5)61-72(22-3,57-70)63-76(26-7)64-73(23-4,58-70)62-75(25-6,60-71)66-77(65-74,67-76)33-52-40(49)44(13,14)31-45(15,41(50)54-42(8,9)10)28-36-35(38(47)53-39(36)48)27-43(11,12)32-51-37(46)34-29-68(16,17)55-69(18,19)30-34;1-2/h34-36H,20-33H2,1-19H3;1-2H2
InChIKeySXNAIPKUZLZSGV-UHFFFAOYSA-N
MW1290.09 g/mol
LogP9.27
Rot. Bonds20

About 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene

5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene (PubChem CID 90698136) has the molecular formula C47H92O22Si10 and a molecular weight of 1290.09 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene
PubChem CID90698136
Molecular FormulaC47H92O22Si10
Molecular Weight1290.09 g/mol
Exact Mass1288.38
IUPAC Name5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene
SMILESC=C.CC[Si]12O[Si]3(CC)O[Si]4(CC)O[Si](CC)(O1)O[Si]1(CC)O[Si](CC)(O2)O[Si](CC)(O3)O[Si](COC(=O)C(C)(C)CC(C)(CC2C(=O)OC(=O)C2CC(C)(C)COC(=O)C2C[Si](C)(C)O[Si](C)(C)C2)C(=O)OC(C)(C)C)(O4)O1
InChIInChI=1S/C45H88O22Si10.C2H4/c1-20-70-56-71(21-2)59-74(24-5)61-72(22-3,57-70)63-76(26-7)64-73(23-4,58-70)62-75(25-6,60-71)66-77(65-74,67-76)33-52-40(49)44(13,14)31-45(15,41(50)54-42(8,9)10)28-36-35(38(47)53-39(36)48)27-43(11,12)32-51-37(46)34-29-68(16,17)55-69(18,19)30-34;1-2/h34-36H,20-33H2,1-19H3;1-2H2
InChIKeySXNAIPKUZLZSGV-UHFFFAOYSA-N
XLogP9.27
TPSA242.26 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.09
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene with MolForge

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Launch Full Analysis

Related Compounds

[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822615
[3-[4-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]-2-methylpropyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822620
[2,2-Dimethyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822625
[2-Methyl-3-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822626
[3-Methyl-4-[4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]butyl] 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822627
5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate
CID 20822631
5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 2,2,4-trimethyl-4-[[4-[2-methyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 20822632
5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 2,2,4-trimethyl-4-[[4-[2-methyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate;ethene
CID 91047737
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

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene?
The IUPAC name of 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene (CID 90698136) is 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene.
What is the SMILES notation for 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene?
The canonical SMILES for 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene is C=C.CC[Si]12O[Si]3(CC)O[Si]4(CC)O[Si](CC)(O1)O[Si]1(CC)O[Si](CC)(O2)O[Si](CC)(O3)O[Si](COC(=O)C(C)(C)CC(C)(CC2C(=O)OC(=O)C2CC(C)(C)COC(=O)C2C[Si](C)(C)O[Si](C)(C)C2)C(=O)OC(C)(C)C)(O4)O1.
What is the InChIKey of 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene?
The InChIKey is SXNAIPKUZLZSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O22Si10.C2H4/c1-20-70-56-71(21-2)59-74(24-5)61-72(22-3,57-70)63-76(26-7)64-73(23-4,58-70)62-75(25-6,60-71)66-77(65-74,67-76)33-52-40(49)44(13,14)31-45(15,41(50)54-42(8,9)10)28-36-35(38(47)53-39(36)48)27-43(11,12)32-51-37(46)34-29-68(16,17)55-69(18,19)30-34;1-2/h34-36H,20-33H2,1-19H3;1-2H2.
What are the key properties of 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene?
5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene has a molecular weight of 1290.09 g/mol, XLogP of 9.27, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-[(3,5,7,9,11,13,15-heptaethyl-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl)methyl] 4-[[4-[2,2-dimethyl-3-(2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carbonyl)oxypropyl]-2,5-dioxooxolan-3-yl]methyl]-2,2,4-trimethylpentanedioate;ethene is sourced from PubChem (CID 90698136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).