(E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid

C30H52BCl3O9Si — CID 11763938

IUPAC(E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid
SMILESCC[Si](CC)(CC)O[C@@H](CC(=O)O)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C30H52BCl3O9Si/c1-12-44(13-2,14-3)41-22(18-23(35)36)27(6,7)25(37)21(5)24(40-26(38)39-19-30(32,33)34)20(4)16-15-17-31-42-28(8,9)29(10,11)43-31/h15,17,20-22,24H,12-14,16,18-19H2,1-11H3,(H,35,36)/b17-15+/t20-,21+,22-,24-/m0/s1
InChIKeyKYVQUWFDBXMERG-YOSNDMBNSA-N
MW701.99 g/mol
LogP8.19
Rot. Bonds17

About (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid

(E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid (PubChem CID 11763938) has the molecular formula C30H52BCl3O9Si and a molecular weight of 701.99 g/mol. Its IUPAC name is (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid.

Molecular Properties

Compound Name(E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid
PubChem CID11763938
Molecular FormulaC30H52BCl3O9Si
Molecular Weight701.99 g/mol
Exact Mass700.25
IUPAC Name(E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid
SMILESCC[Si](CC)(CC)O[C@@H](CC(=O)O)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C30H52BCl3O9Si/c1-12-44(13-2,14-3)41-22(18-23(35)36)27(6,7)25(37)21(5)24(40-26(38)39-19-30(32,33)34)20(4)16-15-17-31-42-28(8,9)29(10,11)43-31/h15,17,20-22,24H,12-14,16,18-19H2,1-11H3,(H,35,36)/b17-15+/t20-,21+,22-,24-/m0/s1
InChIKeyKYVQUWFDBXMERG-YOSNDMBNSA-N
XLogP8.19
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.99
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
The IUPAC name of (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid (CID 11763938) is (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid.
What is the SMILES notation for (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
The canonical SMILES for (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid is CC[Si](CC)(CC)O[C@@H](CC(=O)O)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
The InChIKey is KYVQUWFDBXMERG-YOSNDMBNSA-N. The full InChI is InChI=1S/C30H52BCl3O9Si/c1-12-44(13-2,14-3)41-22(18-23(35)36)27(6,7)25(37)21(5)24(40-26(38)39-19-30(32,33)34)20(4)16-15-17-31-42-28(8,9)29(10,11)43-31/h15,17,20-22,24H,12-14,16,18-19H2,1-11H3,(H,35,36)/b17-15+/t20-,21+,22-,24-/m0/s1.
What are the key properties of (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
(E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid has a molecular weight of 701.99 g/mol, XLogP of 8.19, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-11-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid is sourced from PubChem (CID 11763938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).