tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane

C37H76O4Si2 — CID 58346379

IUPACtert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane
SMILESCC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O4Si2/c1-20-21-22-28(3)32(7)33(8)35(41-43(18,19)37(12,13)14)30(5)24-27(2)23-29(4)34(39-26-38-15)31(6)25-40-42(16,17)36(9,10)11/h21-23,28-35H,20,24-26H2,1-19H3/b22-21-,27-23-/t28?,29-,30-,31?,32-,33+,34+,35+/m0/s1
InChIKeyDXUBJQHUYUAJOS-NFUWJXTDSA-N
MW641.18 g/mol
LogP11.51
Rot. Bonds19

About tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane

tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane (PubChem CID 58346379) has the molecular formula C37H76O4Si2 and a molecular weight of 641.18 g/mol. Its IUPAC name is tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane
PubChem CID58346379
Molecular FormulaC37H76O4Si2
Molecular Weight641.18 g/mol
Exact Mass640.53
IUPAC Nametert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane
SMILESCC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H76O4Si2/c1-20-21-22-28(3)32(7)33(8)35(41-43(18,19)37(12,13)14)30(5)24-27(2)23-29(4)34(39-26-38-15)31(6)25-40-42(16,17)36(9,10)11/h21-23,28-35H,20,24-26H2,1-19H3/b22-21-,27-23-/t28?,29-,30-,31?,32-,33+,34+,35+/m0/s1
InChIKeyDXUBJQHUYUAJOS-NFUWJXTDSA-N
XLogP11.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.18
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane (CID 58346379) is tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane is CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane?
The InChIKey is DXUBJQHUYUAJOS-NFUWJXTDSA-N. The full InChI is InChI=1S/C37H76O4Si2/c1-20-21-22-28(3)32(7)33(8)35(41-43(18,19)37(12,13)14)30(5)24-27(2)23-29(4)34(39-26-38-15)31(6)25-40-42(16,17)36(9,10)11/h21-23,28-35H,20,24-26H2,1-19H3/b22-21-,27-23-/t28?,29-,30-,31?,32-,33+,34+,35+/m0/s1.
What are the key properties of tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane?
tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane has a molecular weight of 641.18 g/mol, XLogP of 11.51, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dienoxy]-dimethylsilane is sourced from PubChem (CID 58346379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).