[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate

C34H66O6Si4 — CID 101079538

IUPAC[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
SMILESC[C@@H](/C=C\CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C34H66O6Si4/c1-27(22-21-25-36-43(14,15)33(2,3)4)30(40-44(16,17)34(5,6)7)31(38-32(35)28-23-19-18-20-24-28)29(39-42(11,12)13)26-37-41(8,9)10/h18-24,27,29-31H,25-26H2,1-17H3/b22-21-/t27-,29+,30+,31+/m0/s1
InChIKeyUEXRUZZKYJNSLG-YYISGUACSA-N
MW683.24 g/mol
LogP9.89
Rot. Bonds16

About [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate

[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate (PubChem CID 101079538) has the molecular formula C34H66O6Si4 and a molecular weight of 683.24 g/mol. Its IUPAC name is [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate.

Molecular Properties

Compound Name[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
PubChem CID101079538
Molecular FormulaC34H66O6Si4
Molecular Weight683.24 g/mol
Exact Mass682.39
IUPAC Name[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
SMILESC[C@@H](/C=C\CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C34H66O6Si4/c1-27(22-21-25-36-43(14,15)33(2,3)4)30(40-44(16,17)34(5,6)7)31(38-32(35)28-23-19-18-20-24-28)29(39-42(11,12)13)26-37-41(8,9)10/h18-24,27,29-31H,25-26H2,1-17H3/b22-21-/t27-,29+,30+,31+/m0/s1
InChIKeyUEXRUZZKYJNSLG-YYISGUACSA-N
XLogP9.89
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.24
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate?
The IUPAC name of [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate (CID 101079538) is [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate.
What is the SMILES notation for [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate?
The canonical SMILES for [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate is C[C@@H](/C=C\CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate?
The InChIKey is UEXRUZZKYJNSLG-YYISGUACSA-N. The full InChI is InChI=1S/C34H66O6Si4/c1-27(22-21-25-36-43(14,15)33(2,3)4)30(40-44(16,17)34(5,6)7)31(38-32(35)28-23-19-18-20-24-28)29(39-42(11,12)13)26-37-41(8,9)10/h18-24,27,29-31H,25-26H2,1-17H3/b22-21-/t27-,29+,30+,31+/m0/s1.
What are the key properties of [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate?
[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate has a molecular weight of 683.24 g/mol, XLogP of 9.89, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate is sourced from PubChem (CID 101079538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).