trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

C24H42O10Si — CID 58409709

IUPACtrimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C24H42O10Si/c1-12-13-16(34-35(10,11)22(2,3)4)18-19(33-23(5,6)32-18)24(28,21(27)31-9)15(20(26)30-8)14-17(25)29-7/h14,16,18-19,28H,12-13H2,1-11H3/b15-14+/t16-,18-,19+,24-/m0/s1
InChIKeyFXHHLTLJOYSHLP-ULEQGDMASA-N
MW518.68 g/mol
LogP2.87
Rot. Bonds10

About trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate (PubChem CID 58409709) has the molecular formula C24H42O10Si and a molecular weight of 518.68 g/mol. Its IUPAC name is trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
PubChem CID58409709
Molecular FormulaC24H42O10Si
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Nametrimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C24H42O10Si/c1-12-13-16(34-35(10,11)22(2,3)4)18-19(33-23(5,6)32-18)24(28,21(27)31-9)15(20(26)30-8)14-17(25)29-7/h14,16,18-19,28H,12-13H2,1-11H3/b15-14+/t16-,18-,19+,24-/m0/s1
InChIKeyFXHHLTLJOYSHLP-ULEQGDMASA-N
XLogP2.87
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate (CID 58409709) is trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate is CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@](O)(C(=O)OC)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
The InChIKey is FXHHLTLJOYSHLP-ULEQGDMASA-N. The full InChI is InChI=1S/C24H42O10Si/c1-12-13-16(34-35(10,11)22(2,3)4)18-19(33-23(5,6)32-18)24(28,21(27)31-9)15(20(26)30-8)14-17(25)29-7/h14,16,18-19,28H,12-13H2,1-11H3/b15-14+/t16-,18-,19+,24-/m0/s1.
What are the key properties of trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate?
trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate has a molecular weight of 518.68 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,3S)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 58409709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).