(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol

C41H53BrO6Si — CID 52918495

IUPAC(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol
SMILESC=CC[C@@H]1[C@@](O)(C#Cc2ccccc2)[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/C41H53BrO6Si/c1-10-18-32-40(43,24-23-28-19-14-12-15-20-28)36(42)39(27-45-49(8,9)37(3,4)5)25-31-33(44-26-29-21-16-13-17-22-29)35-34(46-38(6,7)47-35)30(11-2)41(31,32)48-39/h10-17,19-22,30-36,43H,1-2,18,25-27H2,3-9H3/t30-,31+,32-,33-,34-,35-,36-,39-,40+,41-/m1/s1
InChIKeyGDEIFTGFNMWNAS-NKFWZUOGSA-N
MW749.86 g/mol
LogP8.20
Rot. Bonds9

About (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol

(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol (PubChem CID 52918495) has the molecular formula C41H53BrO6Si and a molecular weight of 749.86 g/mol. Its IUPAC name is (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol.

Molecular Properties

Compound Name(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol
PubChem CID52918495
Molecular FormulaC41H53BrO6Si
Molecular Weight749.86 g/mol
Exact Mass748.28
IUPAC Name(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol
SMILESC=CC[C@@H]1[C@@](O)(C#Cc2ccccc2)[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/C41H53BrO6Si/c1-10-18-32-40(43,24-23-28-19-14-12-15-20-28)36(42)39(27-45-49(8,9)37(3,4)5)25-31-33(44-26-29-21-16-13-17-22-29)35-34(46-38(6,7)47-35)30(11-2)41(31,32)48-39/h10-17,19-22,30-36,43H,1-2,18,25-27H2,3-9H3/t30-,31+,32-,33-,34-,35-,36-,39-,40+,41-/m1/s1
InChIKeyGDEIFTGFNMWNAS-NKFWZUOGSA-N
XLogP8.20
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 58.20
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol with MolForge

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Related Compounds

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CID 14409479
tert-butyl-dimethyl-[[(1R,6S,8S,10R,11S)-10-(2-phenylethynyl)-11-prop-2-enyl-10-trimethylsilyloxy-12-oxatricyclo[6.3.1.01,6]dodec-4-en-8-yl]methoxy]silane
CID 11049790
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
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(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
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benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10816343

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol?
The IUPAC name of (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol (CID 52918495) is (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol.
What is the SMILES notation for (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol?
The canonical SMILES for (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol is C=CC[C@@H]1[C@@](O)(C#Cc2ccccc2)[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,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol?
The InChIKey is GDEIFTGFNMWNAS-NKFWZUOGSA-N. The full InChI is InChI=1S/C41H53BrO6Si/c1-10-18-32-40(43,24-23-28-19-14-12-15-20-28)36(42)39(27-45-49(8,9)37(3,4)5)25-31-33(44-26-29-21-16-13-17-22-29)35-34(46-38(6,7)47-35)30(11-2)41(31,32)48-39/h10-17,19-22,30-36,43H,1-2,18,25-27H2,3-9H3/t30-,31+,32-,33-,34-,35-,36-,39-,40+,41-/m1/s1.
What are the key properties of (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol?
(1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol has a molecular weight of 749.86 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8R,9S,11R,12S,13R,14R)-12-bromo-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-5,5-dimethyl-13-(2-phenylethynyl)-8-phenylmethoxy-14-prop-2-enyl-4,6,15-trioxatetracyclo[9.3.1.01,9.03,7]pentadecan-13-ol is sourced from PubChem (CID 52918495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).