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

C44H86O22Si10 — CID 20822632

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] 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

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 (PubChem CID 20822632) has the molecular formula C44H86O22Si10 and a molecular weight of 1248.01 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] 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 20822632
• Molecular Formula: C44H86O22Si10
• Molecular Weight: 1248.01 g/mol
• Exact Mass: 1246.33
• IUPAC Name: 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
• SMILES: 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)COC(=O)C2C[Si](C)(C)O[Si](C)(C)C2)C(=O)OC(C)(C)C)(O4)O1
• InChI: InChI=1S/C44H86O22Si10/c1-19-69-55-70(20-2)58-73(23-5)60-71(21-3,56-69)62-75(25-7)63-72(22-4,57-69)61-74(24-6,59-70)65-76(64-73,66-75)32-51-40(48)43(12,13)31-44(14,41(49)53-42(9,10)11)27-36-35(38(46)52-39(36)47)26-33(8)28-50-37(45)34-29-67(15,16)54-68(17,18)30-34/h33-36H,19-32H2,1-18H3
• InChIKey: TUJNEMXCPYSXGL-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 242.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.01
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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'}

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] 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?

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] 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) 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] 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.

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] 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?

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] 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 is 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)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] 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?

The InChIKey is TUJNEMXCPYSXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O22Si10/c1-19-69-55-70(20-2)58-73(23-5)60-71(21-3,56-69)62-75(25-7)63-72(22-4,57-69)61-74(24-6,59-70)65-76(64-73,66-75)32-51-40(48)43(12,13)31-44(14,41(49)53-42(9,10)11)27-36-35(38(46)52-39(36)47)26-33(8)28-50-37(45)34-29-67(15,16)54-68(17,18)30-34/h33-36H,19-32H2,1-18H3.

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] 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?

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 has a molecular weight of 1248.01 g/mol, XLogP of 8.08, 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] 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 is sourced from PubChem (CID 20822632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).