[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate

C35H59BrO10Si2 — CID 11104706

IUPAC[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@](O)(CO)[C@@H](Br)C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C(=C1C)C3(C)C
InChIInChI=1S/C35H59BrO10Si2/c1-12-47(13-2,14-3)45-23-19-35-30(43-31(40)44-35)28-33(11,29(39)27(42-22(8)38)26(21(23)7)32(35,9)10)25(18-24(36)34(28,41)20-37)46-48(15-4,16-5)17-6/h23-25,27-28,30,37,41H,12-20H2,1-11H3/t23-,24-,25-,27+,28-,30-,33+,34-,35+/m0/s1
InChIKeyAWJQKAWELHBZCR-ZZIQBPDUSA-N
MW775.92 g/mol
LogP6.82
Rot. Bonds12

About [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate

[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate (PubChem CID 11104706) has the molecular formula C35H59BrO10Si2 and a molecular weight of 775.92 g/mol. Its IUPAC name is [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
PubChem CID11104706
Molecular FormulaC35H59BrO10Si2
Molecular Weight775.92 g/mol
Exact Mass774.28
IUPAC Name[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@](O)(CO)[C@@H](Br)C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C(=C1C)C3(C)C
InChIInChI=1S/C35H59BrO10Si2/c1-12-47(13-2,14-3)45-23-19-35-30(43-31(40)44-35)28-33(11,29(39)27(42-22(8)38)26(21(23)7)32(35,9)10)25(18-24(36)34(28,41)20-37)46-48(15-4,16-5)17-6/h23-25,27-28,30,37,41H,12-20H2,1-11H3/t23-,24-,25-,27+,28-,30-,33+,34-,35+/m0/s1
InChIKeyAWJQKAWELHBZCR-ZZIQBPDUSA-N
XLogP6.82
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The IUPAC name of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate (CID 11104706) is [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate.
What is the SMILES notation for [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The canonical SMILES for [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@](O)(CO)[C@@H](Br)C[C@H](O[Si](CC)(CC)CC)[C@@]2(C)C(=O)[C@H](OC(C)=O)C(=C1C)C3(C)C.
What is the InChIKey of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
The InChIKey is AWJQKAWELHBZCR-ZZIQBPDUSA-N. The full InChI is InChI=1S/C35H59BrO10Si2/c1-12-47(13-2,14-3)45-23-19-35-30(43-31(40)44-35)28-33(11,29(39)27(42-22(8)38)26(21(23)7)32(35,9)10)25(18-24(36)34(28,41)20-37)46-48(15-4,16-5)17-6/h23-25,27-28,30,37,41H,12-20H2,1-11H3/t23-,24-,25-,27+,28-,30-,33+,34-,35+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate?
[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate has a molecular weight of 775.92 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,8S,10S,11S,13R,16S)-8-bromo-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate is sourced from PubChem (CID 11104706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).