[(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane

C39H61BrO6Si2 — CID 52918500

IUPAC[(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCC1=C(O[Si](C)(C)C(C)(C)C)[C@H](Br)[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=C)[C@]13O2
InChIInChI=1S/C39H61BrO6Si2/c1-15-20-28-32(45-48(13,14)36(6,7)8)34(40)38(25-42-47(11,12)35(3,4)5)23-29-30(41-24-26-21-18-17-19-22-26)33-31(43-37(9,10)44-33)27(16-2)39(28,29)46-38/h15-19,21-22,27,29-31,33-34H,1-2,20,23-25H2,3-14H3/t27-,29+,30-,31-,33-,34+,38-,39+/m1/s1
InChIKeyCEICZFBDFLVUFT-NMBKXTCWSA-N
MW761.99 g/mol
LogP10.07
Rot. Bonds11

About [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane

[(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 52918500) has the molecular formula C39H61BrO6Si2 and a molecular weight of 761.99 g/mol. Its IUPAC name is [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID52918500
Molecular FormulaC39H61BrO6Si2
Molecular Weight761.99 g/mol
Exact Mass760.32
IUPAC Name[(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCC1=C(O[Si](C)(C)C(C)(C)C)[C@H](Br)[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=C)[C@]13O2
InChIInChI=1S/C39H61BrO6Si2/c1-15-20-28-32(45-48(13,14)36(6,7)8)34(40)38(25-42-47(11,12)35(3,4)5)23-29-30(41-24-26-21-18-17-19-22-26)33-31(43-37(9,10)44-33)27(16-2)39(28,29)46-38/h15-19,21-22,27,29-31,33-34H,1-2,20,23-25H2,3-14H3/t27-,29+,30-,31-,33-,34+,38-,39+/m1/s1
InChIKeyCEICZFBDFLVUFT-NMBKXTCWSA-N
XLogP10.07
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane 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 [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane (CID 52918500) is [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane is C=CCC1=C(O[Si](C)(C)C(C)(C)C)[C@H](Br)[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@H]4OC(C)(C)O[C@@H]4[C@@H](C=C)[C@]13O2.
What is the InChIKey of [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is CEICZFBDFLVUFT-NMBKXTCWSA-N. The full InChI is InChI=1S/C39H61BrO6Si2/c1-15-20-28-32(45-48(13,14)36(6,7)8)34(40)38(25-42-47(11,12)35(3,4)5)23-29-30(41-24-26-21-18-17-19-22-26)33-31(43-37(9,10)44-33)27(16-2)39(28,29)46-38/h15-19,21-22,27,29-31,33-34H,1-2,20,23-25H2,3-14H3/t27-,29+,30-,31-,33-,34+,38-,39+/m1/s1.
What are the key properties of [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane?
[(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 761.99 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,7R,8R,9S,11R,12R)-12-bromo-13-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5,5-dimethyl-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadec-13-en-11-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 52918500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).