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

C24H41Cl3O7Si — CID 11444554

IUPAC(3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](CC)(CC)CC
InChIInChI=1S/C24H41Cl3O7Si/c1-9-13-16(5)20(33-22(31)32-15-24(25,26)27)17(6)21(30)23(7,8)18(14-19(28)29)34-35(10-2,11-3)12-4/h9,16-18,20H,1,10-15H2,2-8H3,(H,28,29)/t16-,17+,18-,20-/m0/s1
InChIKeyAZLIEIIHTBDSGL-DMUMMCEESA-N
MW576.03 g/mol
LogP7.19
Rot. Bonds16

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

(3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid (PubChem CID 11444554) has the molecular formula C24H41Cl3O7Si and a molecular weight of 576.03 g/mol. Its IUPAC name is (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid
PubChem CID11444554
Molecular FormulaC24H41Cl3O7Si
Molecular Weight576.03 g/mol
Exact Mass574.17
IUPAC Name(3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](CC)(CC)CC
InChIInChI=1S/C24H41Cl3O7Si/c1-9-13-16(5)20(33-22(31)32-15-24(25,26)27)17(6)21(30)23(7,8)18(14-19(28)29)34-35(10-2,11-3)12-4/h9,16-18,20H,1,10-15H2,2-8H3,(H,28,29)/t16-,17+,18-,20-/m0/s1
InChIKeyAZLIEIIHTBDSGL-DMUMMCEESA-N
XLogP7.19
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.03
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid (CID 11444554) is (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid is C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](CC)(CC)CC.
What is the InChIKey of (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
The InChIKey is AZLIEIIHTBDSGL-DMUMMCEESA-N. The full InChI is InChI=1S/C24H41Cl3O7Si/c1-9-13-16(5)20(33-22(31)32-15-24(25,26)27)17(6)21(30)23(7,8)18(14-19(28)29)34-35(10-2,11-3)12-4/h9,16-18,20H,1,10-15H2,2-8H3,(H,28,29)/t16-,17+,18-,20-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid?
(3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid has a molecular weight of 576.03 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoic acid is sourced from PubChem (CID 11444554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).