methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate

C33H48O8Si — CID 10326248

IUPACmethyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@@H]3[C@@H]1[C@@](CCOC(=O)C(C)(C)C)(C=C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2O[C@H](c2ccccc2)O1
InChIInChI=1S/C33H48O8Si/c1-30(2,3)28(34)37-18-17-32-16-15-22(41-42(8,9)31(4,5)6)25-26(32)33(20-38-25,29(35)36-7)24-19-23(32)39-27(40-24)21-13-11-10-12-14-21/h10-16,22-27H,17-20H2,1-9H3/t22-,23+,24-,25+,26-,27-,32-,33+/m1/s1
InChIKeyDVCLQNSHJZYNIF-UURQDHGVSA-N
MW600.83 g/mol
LogP5.97
Rot. Bonds7

About methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate

methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate (PubChem CID 10326248) has the molecular formula C33H48O8Si and a molecular weight of 600.83 g/mol. Its IUPAC name is methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
PubChem CID10326248
Molecular FormulaC33H48O8Si
Molecular Weight600.83 g/mol
Exact Mass600.31
IUPAC Namemethyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
SMILESCOC(=O)[C@]12CO[C@@H]3[C@@H]1[C@@](CCOC(=O)C(C)(C)C)(C=C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2O[C@H](c2ccccc2)O1
InChIInChI=1S/C33H48O8Si/c1-30(2,3)28(34)37-18-17-32-16-15-22(41-42(8,9)31(4,5)6)25-26(32)33(20-38-25,29(35)36-7)24-19-23(32)39-27(40-24)21-13-11-10-12-14-21/h10-16,22-27H,17-20H2,1-9H3/t22-,23+,24-,25+,26-,27-,32-,33+/m1/s1
InChIKeyDVCLQNSHJZYNIF-UURQDHGVSA-N
XLogP5.97
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate (CID 10326248) is methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate is COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@@](CCOC(=O)C(C)(C)C)(C=C[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2O[C@H](c2ccccc2)O1.
What is the InChIKey of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The InChIKey is DVCLQNSHJZYNIF-UURQDHGVSA-N. The full InChI is InChI=1S/C33H48O8Si/c1-30(2,3)28(34)37-18-17-32-16-15-22(41-42(8,9)31(4,5)6)25-26(32)33(20-38-25,29(35)36-7)24-19-23(32)39-27(40-24)21-13-11-10-12-14-21/h10-16,22-27H,17-20H2,1-9H3/t22-,23+,24-,25+,26-,27-,32-,33+/m1/s1.
What are the key properties of methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate has a molecular weight of 600.83 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[2-(2,2-dimethylpropanoyloxy)ethyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate is sourced from PubChem (CID 10326248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).