methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate

C28H58O6Si3 — CID 139249828

IUPACmethyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate
SMILESCOC(=O)C#CC[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O6Si3/c1-23(33-36(12,13)27(2,3)4)25(32-22-31-19-20-35(9,10)11)21-24(17-16-18-26(29)30-8)34-37(14,15)28(5,6)7/h23-25H,17,19-22H2,1-15H3/t23-,24+,25-/m1/s1
InChIKeyNYBIKKAHKVDPHO-DSNGMDLFSA-N
MW575.02 g/mol
LogP7.44
Rot. Bonds14

About methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate

methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate (PubChem CID 139249828) has the molecular formula C28H58O6Si3 and a molecular weight of 575.02 g/mol. Its IUPAC name is methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate.

Molecular Properties

Compound Namemethyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate
PubChem CID139249828
Molecular FormulaC28H58O6Si3
Molecular Weight575.02 g/mol
Exact Mass574.35
IUPAC Namemethyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate
SMILESCOC(=O)C#CC[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H58O6Si3/c1-23(33-36(12,13)27(2,3)4)25(32-22-31-19-20-35(9,10)11)21-24(17-16-18-26(29)30-8)34-37(14,15)28(5,6)7/h23-25H,17,19-22H2,1-15H3/t23-,24+,25-/m1/s1
InChIKeyNYBIKKAHKVDPHO-DSNGMDLFSA-N
XLogP7.44
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate?
The IUPAC name of methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate (CID 139249828) is methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate.
What is the SMILES notation for methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate?
The canonical SMILES for methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate is COC(=O)C#CC[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate?
The InChIKey is NYBIKKAHKVDPHO-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H58O6Si3/c1-23(33-36(12,13)27(2,3)4)25(32-22-31-19-20-35(9,10)11)21-24(17-16-18-26(29)30-8)34-37(14,15)28(5,6)7/h23-25H,17,19-22H2,1-15H3/t23-,24+,25-/m1/s1.
What are the key properties of methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate?
methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate has a molecular weight of 575.02 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R,8R)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7-(2-trimethylsilylethoxymethoxy)non-2-ynoate is sourced from PubChem (CID 139249828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).