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

C41H62O9Si2 — CID 134982057

IUPACdimethyl (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
SMILESC=C=C[C@]1(C)C(=O)[C@@H]2CC[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]41)[C@@H]23
InChIInChI=1S/C41H62O9Si2/c1-11-24-38(8)34(42)30-23-25-39(36(43)45-9)31(49-51(12-2,13-3)14-4)26-32(50-52(15-5,16-6)17-7)40(33(30)39)28-48-41(35(38)40,37(44)46-10)47-27-29-21-19-18-20-22-29/h18-22,24,30-33,35H,1,12-17,23,25-28H2,2-10H3/t30-,31-,32+,33+,35+,38-,39+,40+,41+/m1/s1
InChIKeyUOTJGRNLQZFBHE-VICHOLLNSA-N
MW755.11 g/mol
LogP8.01
Rot. Bonds16

About 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

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 (PubChem CID 134982057) has the molecular formula C41H62O9Si2 and a molecular weight of 755.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID134982057
Molecular FormulaC41H62O9Si2
Molecular Weight755.11 g/mol
Exact Mass754.39
IUPAC Namedimethyl (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
SMILESC=C=C[C@]1(C)C(=O)[C@@H]2CC[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]41)[C@@H]23
InChIInChI=1S/C41H62O9Si2/c1-11-24-38(8)34(42)30-23-25-39(36(43)45-9)31(49-51(12-2,13-3)14-4)26-32(50-52(15-5,16-6)17-7)40(33(30)39)28-48-41(35(38)40,37(44)46-10)47-27-29-21-19-18-20-22-29/h18-22,24,30-33,35H,1,12-17,23,25-28H2,2-10H3/t30-,31-,32+,33+,35+,38-,39+,40+,41+/m1/s1
InChIKeyUOTJGRNLQZFBHE-VICHOLLNSA-N
XLogP8.01
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C=C[C@]1(C)C(=O)[C@@H]2CC[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]41)[C@@H]23.
What is the InChIKey of 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?
The InChIKey is UOTJGRNLQZFBHE-VICHOLLNSA-N. The full InChI is InChI=1S/C41H62O9Si2/c1-11-24-38(8)34(42)30-23-25-39(36(43)45-9)31(49-51(12-2,13-3)14-4)26-32(50-52(15-5,16-6)17-7)40(33(30)39)28-48-41(35(38)40,37(44)46-10)47-27-29-21-19-18-20-22-29/h18-22,24,30-33,35H,1,12-17,23,25-28H2,2-10H3/t30-,31-,32+,33+,35+,38-,39+,40+,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 755.11 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134982057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).