dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate

C41H62O9Si2 — CID 134885165

IUPACdimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
SMILESC#CCOC1=C(C)[C@@H]2[C@@](OCc3ccccc3)(C(=O)OC)OC[C@@]23[C@@H](O[Si](CC)(CC)CC)C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CC[C@@H]1[C@@H]23
InChIInChI=1S/C41H62O9Si2/c1-11-25-46-34-29(8)35-40(28-48-41(35,38(43)45-10)47-27-30-21-19-18-20-22-30)33(50-52(15-5,16-6)17-7)26-32(49-51(12-2,13-3)14-4)39(37(42)44-9)24-23-31(34)36(39)40/h1,18-22,31-33,35-36H,12-17,23-28H2,2-10H3/t31-,32+,33-,35-,36-,39-,40+,41-/m0/s1
InChIKeyDWQHLKXTPNJTKF-PTGRCFKISA-N
MW755.11 g/mol
LogP8.01
Rot. Bonds17

About dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate

dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate (PubChem CID 134885165) has the molecular formula C41H62O9Si2 and a molecular weight of 755.11 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
PubChem CID134885165
Molecular FormulaC41H62O9Si2
Molecular Weight755.11 g/mol
Exact Mass754.39
IUPAC Namedimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
SMILESC#CCOC1=C(C)[C@@H]2[C@@](OCc3ccccc3)(C(=O)OC)OC[C@@]23[C@@H](O[Si](CC)(CC)CC)C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CC[C@@H]1[C@@H]23
InChIInChI=1S/C41H62O9Si2/c1-11-25-46-34-29(8)35-40(28-48-41(35,38(43)45-10)47-27-30-21-19-18-20-22-30)33(50-52(15-5,16-6)17-7)26-32(49-51(12-2,13-3)14-4)39(37(42)44-9)24-23-31(34)36(39)40/h1,18-22,31-33,35-36H,12-17,23-28H2,2-10H3/t31-,32+,33-,35-,36-,39-,40+,41-/m0/s1
InChIKeyDWQHLKXTPNJTKF-PTGRCFKISA-N
XLogP8.01
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.11
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,4S,5S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 10887067
dimethyl (1S,4S,5S,6R,8R,11R,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134885094
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134940634
dimethyl (1S,4S,5R,6S,8R,11R,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-propa-1,2-dienyl-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 134982057
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
methyl (1S,4R,5S,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 10258027
methyl (1R,4S,5R,8S,9R,11S,13S,14S)-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 10077320
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
dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
CID 10898091
[(1S,3R,5S,6R,7S,10R,12S,13S,15R,18S)-13,17,20,20-tetramethyl-14-oxo-3-phenyl-3,12,15,18-tetrakis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 10942075
dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-6-[(1S)-2-methylidenecyclopentyl]-7-oxo-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 11083314
dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate
CID 11136162

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate (CID 134885165) is dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate is C#CCOC1=C(C)[C@@H]2[C@@](OCc3ccccc3)(C(=O)OC)OC[C@@]23[C@@H](O[Si](CC)(CC)CC)C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CC[C@@H]1[C@@H]23.
What is the InChIKey of dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The InChIKey is DWQHLKXTPNJTKF-PTGRCFKISA-N. The full InChI is InChI=1S/C41H62O9Si2/c1-11-25-46-34-29(8)35-40(28-48-41(35,38(43)45-10)47-27-30-21-19-18-20-22-30)33(50-52(15-5,16-6)17-7)26-32(49-51(12-2,13-3)14-4)39(37(42)44-9)24-23-31(34)36(39)40/h1,18-22,31-33,35-36H,12-17,23-28H2,2-10H3/t31-,32+,33-,35-,36-,39-,40+,41-/m0/s1.
What are the key properties of dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate has a molecular weight of 755.11 g/mol, XLogP of 8.01, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5R,8R,11R,12R,14S,15R)-6-methyl-4-phenylmethoxy-7-prop-2-ynoxy-12,14-bis(triethylsilyloxy)-3-oxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate is sourced from PubChem (CID 134885165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).