(1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one

C64H88O7Si3 — CID 135060836

IUPAC(1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one
SMILESC[C@@H]1CC2OC1CC#C/C=C/[C@H](C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C64H88O7Si3/c1-48-30-19-14-28-40-58-49(2)43-59(69-58)60(71-74(64(9,10)11,56-36-24-17-25-37-56)57-38-26-18-27-39-57)46-53(47-66-73(63(6,7)8,54-32-20-15-21-33-54)55-34-22-16-23-35-55)68-61(65)41-29-31-50-44-52(45-51(42-48)67-50)70-72(12,13)62(3,4)5/h15-27,29-30,32-39,41,48-53,58-60H,31,40,42-47H2,1-13H3/b30-19+,41-29+/t48-,49+,50-,51+,52+,53+,58?,59?,60+/m0/s1
InChIKeyPTMIFCNLCROGDT-AIKADQMUSA-N
MW1053.66 g/mol
LogP12.48
Rot. Bonds11

About (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one

(1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one (PubChem CID 135060836) has the molecular formula C64H88O7Si3 and a molecular weight of 1053.66 g/mol. Its IUPAC name is (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one.

Molecular Properties

Compound Name(1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one
PubChem CID135060836
Molecular FormulaC64H88O7Si3
Molecular Weight1053.66 g/mol
Exact Mass1052.58
IUPAC Name(1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one
SMILESC[C@@H]1CC2OC1CC#C/C=C/[C@H](C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C64H88O7Si3/c1-48-30-19-14-28-40-58-49(2)43-59(69-58)60(71-74(64(9,10)11,56-36-24-17-25-37-56)57-38-26-18-27-39-57)46-53(47-66-73(63(6,7)8,54-32-20-15-21-33-54)55-34-22-16-23-35-55)68-61(65)41-29-31-50-44-52(45-51(42-48)67-50)70-72(12,13)62(3,4)5/h15-27,29-30,32-39,41,48-53,58-60H,31,40,42-47H2,1-13H3/b30-19+,41-29+/t48-,49+,50-,51+,52+,53+,58?,59?,60+/m0/s1
InChIKeyPTMIFCNLCROGDT-AIKADQMUSA-N
XLogP12.48
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.66
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one?
The IUPAC name of (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one (CID 135060836) is (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one.
What is the SMILES notation for (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one?
The canonical SMILES for (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one is C[C@@H]1CC2OC1CC#C/C=C/[C@H](C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one?
The InChIKey is PTMIFCNLCROGDT-AIKADQMUSA-N. The full InChI is InChI=1S/C64H88O7Si3/c1-48-30-19-14-28-40-58-49(2)43-59(69-58)60(71-74(64(9,10)11,56-36-24-17-25-37-56)57-38-26-18-27-39-57)46-53(47-66-73(63(6,7)8,54-32-20-15-21-33-54)55-34-22-16-23-35-55)68-61(65)41-29-31-50-44-52(45-51(42-48)67-50)70-72(12,13)62(3,4)5/h15-27,29-30,32-39,41,48-53,58-60H,31,40,42-47H2,1-13H3/b30-19+,41-29+/t48-,49+,50-,51+,52+,53+,58?,59?,60+/m0/s1.
What are the key properties of (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one?
(1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one has a molecular weight of 1053.66 g/mol, XLogP of 12.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4E,10R,13R,15R,18E,21S,23R)-23-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-15-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,10-dimethyl-16,25,26-trioxatricyclo[19.3.1.19,12]hexacosa-4,18-dien-6-yn-17-one is sourced from PubChem (CID 135060836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).