[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate

C39H70O7Si3 — CID 11170101

IUPAC[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate
SMILESCO[C@@H](C#C[Si](C)(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O7Si3/c1-27(30(4)45-48(15,16)38(5,6)7)32(40)26-33(41)28(2)35(46-49(17,18)39(8,9)10)29(3)36(34(43-11)24-25-47(12,13)14)44-37(42)31-22-20-19-21-23-31/h19-23,27-30,32,34-36,40H,26H2,1-18H3/t27-,28-,29+,30-,32-,34+,35+,36-/m1/s1
InChIKeyPPXGGBDZCYWQPI-URUWACPZSA-N
MW735.24 g/mol
LogP9.14
Rot. Bonds16

About [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate

[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate (PubChem CID 11170101) has the molecular formula C39H70O7Si3 and a molecular weight of 735.24 g/mol. Its IUPAC name is [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate
PubChem CID11170101
Molecular FormulaC39H70O7Si3
Molecular Weight735.24 g/mol
Exact Mass734.44
IUPAC Name[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate
SMILESCO[C@@H](C#C[Si](C)(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H70O7Si3/c1-27(30(4)45-48(15,16)38(5,6)7)32(40)26-33(41)28(2)35(46-49(17,18)39(8,9)10)29(3)36(34(43-11)24-25-47(12,13)14)44-37(42)31-22-20-19-21-23-31/h19-23,27-30,32,34-36,40H,26H2,1-18H3/t27-,28-,29+,30-,32-,34+,35+,36-/m1/s1
InChIKeyPPXGGBDZCYWQPI-URUWACPZSA-N
XLogP9.14
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate (CID 11170101) is [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate is CO[C@@H](C#C[Si](C)(C)C)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate?
The InChIKey is PPXGGBDZCYWQPI-URUWACPZSA-N. The full InChI is InChI=1S/C39H70O7Si3/c1-27(30(4)45-48(15,16)38(5,6)7)32(40)26-33(41)28(2)35(46-49(17,18)39(8,9)10)29(3)36(34(43-11)24-25-47(12,13)14)44-37(42)31-22-20-19-21-23-31/h19-23,27-30,32,34-36,40H,26H2,1-18H3/t27-,28-,29+,30-,32-,34+,35+,36-/m1/s1.
What are the key properties of [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate?
[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate has a molecular weight of 735.24 g/mol, XLogP of 9.14, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate is sourced from PubChem (CID 11170101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).