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

C34H52O7Si2 — CID 10009170

IUPACmethyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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@@](/C=C/O[Si](C)(C)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/C34H52O7Si2/c1-31(2,3)42(8,9)38-20-19-33-18-17-24(41-43(10,11)32(4,5)6)27-28(33)34(22-37-27,30(35)36-7)26-21-25(33)39-29(40-26)23-15-13-12-14-16-23/h12-20,24-29H,21-22H2,1-11H3/b20-19+/t24-,25+,26-,27+,28-,29-,33-,34+/m1/s1
InChIKeyUNKFMBGDNNABJJ-OSZVIYDHSA-N
MW628.96 g/mol
LogP7.53
Rot. Bonds7

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

methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate (PubChem CID 10009170) has the molecular formula C34H52O7Si2 and a molecular weight of 628.96 g/mol. Its IUPAC name is methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
PubChem CID10009170
Molecular FormulaC34H52O7Si2
Molecular Weight628.96 g/mol
Exact Mass628.33
IUPAC Namemethyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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@@](/C=C/O[Si](C)(C)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/C34H52O7Si2/c1-31(2,3)42(8,9)38-20-19-33-18-17-24(41-43(10,11)32(4,5)6)27-28(33)34(22-37-27,30(35)36-7)26-21-25(33)39-29(40-26)23-15-13-12-14-16-23/h12-20,24-29H,21-22H2,1-11H3/b20-19+/t24-,25+,26-,27+,28-,29-,33-,34+/m1/s1
InChIKeyUNKFMBGDNNABJJ-OSZVIYDHSA-N
XLogP7.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.96
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate (CID 10009170) is methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-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@@](/C=C/O[Si](C)(C)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,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
The InChIKey is UNKFMBGDNNABJJ-OSZVIYDHSA-N. The full InChI is InChI=1S/C34H52O7Si2/c1-31(2,3)42(8,9)38-20-19-33-18-17-24(41-43(10,11)32(4,5)6)27-28(33)34(22-37-27,30(35)36-7)26-21-25(33)39-29(40-26)23-15-13-12-14-16-23/h12-20,24-29H,21-22H2,1-11H3/b20-19+/t24-,25+,26-,27+,28-,29-,33-,34+/m1/s1.
What are the key properties of methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate?
methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate has a molecular weight of 628.96 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,8S,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate is sourced from PubChem (CID 10009170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).