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

C43H66O10Si2 — CID 11083314

IUPACdimethyl (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
SMILESC=C1CCC[C@@H]1[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@@H]14)[C@@H]23
InChIInChI=1S/C43H66O10Si2/c1-11-54(12-2,13-3)52-32-25-33(53-55(14-4,15-5)16-6)42(38(45)47-9)27-49-34-35(42)41(32)28-51-43(39(46)48-10,50-26-30-22-18-17-19-23-30)37(41)40(8,36(34)44)31-24-20-21-29(31)7/h17-19,22-23,31-35,37H,7,11-16,20-21,24-28H2,1-6,8-10H3/t31-,32-,33+,34+,35+,37-,40+,41-,42-,43-/m0/s1
InChIKeyHLDJOMJPSXZYDZ-DQAJAEQBSA-N
MW799.16 g/mol
LogP8.01
Rot. Bonds16

About 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

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 (PubChem CID 11083314) has the molecular formula C43H66O10Si2 and a molecular weight of 799.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID11083314
Molecular FormulaC43H66O10Si2
Molecular Weight799.16 g/mol
Exact Mass798.42
IUPAC Namedimethyl (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
SMILESC=C1CCC[C@@H]1[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@@H]14)[C@@H]23
InChIInChI=1S/C43H66O10Si2/c1-11-54(12-2,13-3)52-32-25-33(53-55(14-4,15-5)16-6)42(38(45)47-9)27-49-34-35(42)41(32)28-51-43(39(46)48-10,50-26-30-22-18-17-19-23-30)37(41)40(8,36(34)44)31-24-20-21-29(31)7/h17-19,22-23,31-35,37H,7,11-16,20-21,24-28H2,1-6,8-10H3/t31-,32-,33+,34+,35+,37-,40+,41-,42-,43-/m0/s1
InChIKeyHLDJOMJPSXZYDZ-DQAJAEQBSA-N
XLogP8.01
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.16
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC[C@@H]1[C@]1(C)C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H](O[Si](CC)(CC)CC)[C@@]4(CO[C@](OCc5ccccc5)(C(=O)OC)[C@@H]14)[C@@H]23.
What is the InChIKey of 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?
The InChIKey is HLDJOMJPSXZYDZ-DQAJAEQBSA-N. The full InChI is InChI=1S/C43H66O10Si2/c1-11-54(12-2,13-3)52-32-25-33(53-55(14-4,15-5)16-6)42(38(45)47-9)27-49-34-35(42)41(32)28-51-43(39(46)48-10,50-26-30-22-18-17-19-23-30)37(41)40(8,36(34)44)31-24-20-21-29(31)7/h17-19,22-23,31-35,37H,7,11-16,20-21,24-28H2,1-6,8-10H3/t31-,32-,33+,34+,35+,37-,40+,41-,42-,43-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 799.16 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11083314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).