[11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate

C53H92O12Si4 — CID 134969586

IUPAC[11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate
SMILESCC(=O)OCC#CC(CC(CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)(CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H92O12Si4/c1-41(54)58-33-25-29-45(62-66(17,18)49(5,6)7)37-53(38-46(30-26-34-59-42(2)55)63-67(19,20)50(8,9)10,39-47(31-27-35-60-43(3)56)64-68(21,22)51(11,12)13)40-48(32-28-36-61-44(4)57)65-69(23,24)52(14,15)16/h45-48H,33-40H2,1-24H3
InChIKeyBRDGHAFAURQDCV-UHFFFAOYSA-N
MW1033.65 g/mol
LogP11.36
Rot. Bonds20

About [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate

[11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate (PubChem CID 134969586) has the molecular formula C53H92O12Si4 and a molecular weight of 1033.65 g/mol. Its IUPAC name is [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate.

Molecular Properties

Compound Name[11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate
PubChem CID134969586
Molecular FormulaC53H92O12Si4
Molecular Weight1033.65 g/mol
Exact Mass1032.57
IUPAC Name[11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate
SMILESCC(=O)OCC#CC(CC(CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)(CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H92O12Si4/c1-41(54)58-33-25-29-45(62-66(17,18)49(5,6)7)37-53(38-46(30-26-34-59-42(2)55)63-67(19,20)50(8,9)10,39-47(31-27-35-60-43(3)56)64-68(21,22)51(11,12)13)40-48(32-28-36-61-44(4)57)65-69(23,24)52(14,15)16/h45-48H,33-40H2,1-24H3
InChIKeyBRDGHAFAURQDCV-UHFFFAOYSA-N
XLogP11.36
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.65
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate
CID 10552336

Frequently Asked Questions

What is the IUPAC name of [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate?
The IUPAC name of [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate (CID 134969586) is [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate.
What is the SMILES notation for [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate?
The canonical SMILES for [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate is CC(=O)OCC#CC(CC(CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)(CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)CC(C#CCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate?
The InChIKey is BRDGHAFAURQDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H92O12Si4/c1-41(54)58-33-25-29-45(62-66(17,18)49(5,6)7)37-53(38-46(30-26-34-59-42(2)55)63-67(19,20)50(8,9)10,39-47(31-27-35-60-43(3)56)64-68(21,22)51(11,12)13)40-48(32-28-36-61-44(4)57)65-69(23,24)52(14,15)16/h45-48H,33-40H2,1-24H3.
What are the key properties of [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate?
[11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate has a molecular weight of 1033.65 g/mol, XLogP of 11.36, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [11-acetyloxy-6,6-bis[5-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,9-diynyl] acetate is sourced from PubChem (CID 134969586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).