[(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate

C52H95BrO12Si3 — CID 102358052

IUPAC[(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate
SMILESC=C[C@H](C)[C@H](OCOC)[C@H](C[C@H](C)[C@H](OC(=O)c1ccccc1)/C(Br)=C\[C@@](C)(OCOCCOC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C52H95BrO12Si3/c1-22-38(5)45(58-36-56-17)42(65-68(23-2,24-3)25-4)33-39(6)44(61-48(54)40-29-27-26-28-30-40)41(53)34-52(15,59-37-57-32-31-55-16)47-46(62-51(13,14)63-47)43(64-67(20,21)50(10,11)12)35-60-66(18,19)49(7,8)9/h22,26-30,34,38-39,42-47H,1,23-25,31-33,35-37H2,2-21H3/b41-34+/t38-,39-,42-,43+,44-,45-,46+,47+,52+/m0/s1
InChIKeyHQYJMQKZDKCBDF-BJCQCZKKSA-N
MW1076.48 g/mol
LogP13.05
Rot. Bonds31

About [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate

[(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate (PubChem CID 102358052) has the molecular formula C52H95BrO12Si3 and a molecular weight of 1076.48 g/mol. Its IUPAC name is [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate.

Molecular Properties

Compound Name[(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate
PubChem CID102358052
Molecular FormulaC52H95BrO12Si3
Molecular Weight1076.48 g/mol
Exact Mass1074.53
IUPAC Name[(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate
SMILESC=C[C@H](C)[C@H](OCOC)[C@H](C[C@H](C)[C@H](OC(=O)c1ccccc1)/C(Br)=C\[C@@](C)(OCOCCOC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C52H95BrO12Si3/c1-22-38(5)45(58-36-56-17)42(65-68(23-2,24-3)25-4)33-39(6)44(61-48(54)40-29-27-26-28-30-40)41(53)34-52(15,59-37-57-32-31-55-16)47-46(62-51(13,14)63-47)43(64-67(20,21)50(10,11)12)35-60-66(18,19)49(7,8)9/h22,26-30,34,38-39,42-47H,1,23-25,31-33,35-37H2,2-21H3/b41-34+/t38-,39-,42-,43+,44-,45-,46+,47+,52+/m0/s1
InChIKeyHQYJMQKZDKCBDF-BJCQCZKKSA-N
XLogP13.05
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.48
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate?
The IUPAC name of [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate (CID 102358052) is [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate.
What is the SMILES notation for [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate?
The canonical SMILES for [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate is C=C[C@H](C)[C@H](OCOC)[C@H](C[C@H](C)[C@H](OC(=O)c1ccccc1)/C(Br)=C\[C@@](C)(OCOCCOC)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate?
The InChIKey is HQYJMQKZDKCBDF-BJCQCZKKSA-N. The full InChI is InChI=1S/C52H95BrO12Si3/c1-22-38(5)45(58-36-56-17)42(65-68(23-2,24-3)25-4)33-39(6)44(61-48(54)40-29-27-26-28-30-40)41(53)34-52(15,59-37-57-32-31-55-16)47-46(62-51(13,14)63-47)43(64-67(20,21)50(10,11)12)35-60-66(18,19)49(7,8)9/h22,26-30,34,38-39,42-47H,1,23-25,31-33,35-37H2,2-21H3/b41-34+/t38-,39-,42-,43+,44-,45-,46+,47+,52+/m0/s1.
What are the key properties of [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate?
[(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate has a molecular weight of 1076.48 g/mol, XLogP of 13.05, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,5S,6S,8S,9S,10S)-2-[(4R,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-bromo-2-(2-methoxyethoxymethoxy)-9-(methoxymethoxy)-6,10-dimethyl-8-triethylsilyloxydodeca-3,11-dien-5-yl] benzoate is sourced from PubChem (CID 102358052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).