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

C45H88O22Si10 — CID 20822631

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

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 (PubChem CID 20822631) has the molecular formula C45H88O22Si10 and a molecular weight of 1262.04 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.

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] 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
• PubChem CID: 20822631
• Molecular Formula: C45H88O22Si10
• Molecular Weight: 1262.04 g/mol
• Exact Mass: 1260.35
• 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] 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
• 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)(C)COC(=O)C2C[Si](C)(C)O[Si](C)(C)C2)C(=O)OC(C)(C)C)(O4)O1
• InChI: InChI=1S/C45H88O22Si10/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/h34-36H,20-33H2,1-19H3
• InChIKey: TYEZHEDKCDPZQE-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 242.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.04
LogP ≤ 5	8.47
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] 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?

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 (CID 20822631) 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.

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?

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 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)(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?

The InChIKey is TYEZHEDKCDPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88O22Si10/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/h34-36H,20-33H2,1-19H3.

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?

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 has a molecular weight of 1262.04 g/mol, XLogP of 8.47, 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 is sourced from PubChem (CID 20822631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).