tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane

C55H116O10Si5 — CID 10724853

IUPACtert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
SMILESCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C=C\[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O2)O1)OCOCC[Si](C)(C)C
InChIInChI=1S/C55H116O10Si5/c1-21-22-28-53(65-70(19,20)55(5,6)7)48(61-45-58-39-42-68(14,15)16)31-26-25-30-47(60-44-57-38-41-67(11,12)13)50-33-35-52(64-50)51-34-32-49(63-51)46(59-43-56-37-40-66(8,9)10)29-24-23-27-36-62-69(17,18)54(2,3)4/h25,30,46-53H,21-24,26-29,31-45H2,1-20H3/b30-25-/t46-,47-,48-,49-,50-,51-,52-,53+/m1/s1
InChIKeyNBWJTQAQGNWNPZ-XCPSSOAFSA-N
MW1077.95 g/mol
LogP15.67
Rot. Bonds38

About tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane

tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane (PubChem CID 10724853) has the molecular formula C55H116O10Si5 and a molecular weight of 1077.95 g/mol. Its IUPAC name is tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
PubChem CID10724853
Molecular FormulaC55H116O10Si5
Molecular Weight1077.95 g/mol
Exact Mass1076.74
IUPAC Nametert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
SMILESCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C=C\[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O2)O1)OCOCC[Si](C)(C)C
InChIInChI=1S/C55H116O10Si5/c1-21-22-28-53(65-70(19,20)55(5,6)7)48(61-45-58-39-42-68(14,15)16)31-26-25-30-47(60-44-57-38-41-67(11,12)13)50-33-35-52(64-50)51-34-32-49(63-51)46(59-43-56-37-40-66(8,9)10)29-24-23-27-36-62-69(17,18)54(2,3)4/h25,30,46-53H,21-24,26-29,31-45H2,1-20H3/b30-25-/t46-,47-,48-,49-,50-,51-,52-,53+/m1/s1
InChIKeyNBWJTQAQGNWNPZ-XCPSSOAFSA-N
XLogP15.67
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.95
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane (CID 10724853) is tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane is CCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC/C=C\[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O2)O1)OCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
The InChIKey is NBWJTQAQGNWNPZ-XCPSSOAFSA-N. The full InChI is InChI=1S/C55H116O10Si5/c1-21-22-28-53(65-70(19,20)55(5,6)7)48(61-45-58-39-42-68(14,15)16)31-26-25-30-47(60-44-57-38-41-67(11,12)13)50-33-35-52(64-50)51-34-32-49(63-51)46(59-43-56-37-40-66(8,9)10)29-24-23-27-36-62-69(17,18)54(2,3)4/h25,30,46-53H,21-24,26-29,31-45H2,1-20H3/b30-25-/t46-,47-,48-,49-,50-,51-,52-,53+/m1/s1.
What are the key properties of tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane?
tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane has a molecular weight of 1077.95 g/mol, XLogP of 15.67, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane is sourced from PubChem (CID 10724853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).