dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

C49H64O15Si — CID 134940587

IUPACdimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@]23C1C(C)([C@]14OC1(C)C1CC4O[C@@H]4O[C@H](OC)CC14OCc1ccccc1)C(=O)[C@@H]1OC[C@](C(=O)OC)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)[C@H]13
InChIInChI=1S/C49H64O15Si/c1-42(2,3)65(9,10)63-32-22-31(50)45-27-60-48(40(53)56-8,59-25-29-19-15-12-16-20-29)38(45)43(4,37(51)35-36(45)46(32,26-57-35)39(52)55-7)49-33-21-30(44(49,5)64-49)47(23-34(54-6)62-41(47)61-33)58-24-28-17-13-11-14-18-28/h11-20,30-36,38,41,50H,21-27H2,1-10H3/t30?,31-,32+,33?,34-,35+,36+,38?,41+,43?,44?,45-,46-,47?,48-,49-/m0/s1
InChIKeyVAIRDIJUTKWKOL-RLLQJXBISA-N
MW921.12 g/mol
LogP5.24
Rot. Bonds12

About dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 134940587) has the molecular formula C49H64O15Si and a molecular weight of 921.12 g/mol. Its IUPAC name is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID134940587
Molecular FormulaC49H64O15Si
Molecular Weight921.12 g/mol
Exact Mass920.40
IUPAC Namedimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@]23C1C(C)([C@]14OC1(C)C1CC4O[C@@H]4O[C@H](OC)CC14OCc1ccccc1)C(=O)[C@@H]1OC[C@](C(=O)OC)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)[C@H]13
InChIInChI=1S/C49H64O15Si/c1-42(2,3)65(9,10)63-32-22-31(50)45-27-60-48(40(53)56-8,59-25-29-19-15-12-16-20-29)38(45)43(4,37(51)35-36(45)46(32,26-57-35)39(52)55-7)49-33-21-30(44(49,5)64-49)47(23-34(54-6)62-41(47)61-33)58-24-28-17-13-11-14-18-28/h11-20,30-36,38,41,50H,21-27H2,1-10H3/t30?,31-,32+,33?,34-,35+,36+,38?,41+,43?,44?,45-,46-,47?,48-,49-/m0/s1
InChIKeyVAIRDIJUTKWKOL-RLLQJXBISA-N
XLogP5.24
TPSA176.27 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.12
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-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,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 134940587) is dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is COC(=O)[C@@]1(OCc2ccccc2)OC[C@]23C1C(C)([C@]14OC1(C)C1CC4O[C@@H]4O[C@H](OC)CC14OCc1ccccc1)C(=O)[C@@H]1OC[C@](C(=O)OC)([C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)[C@H]13.
What is the InChIKey of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The InChIKey is VAIRDIJUTKWKOL-RLLQJXBISA-N. The full InChI is InChI=1S/C49H64O15Si/c1-42(2,3)65(9,10)63-32-22-31(50)45-27-60-48(40(53)56-8,59-25-29-19-15-12-16-20-29)38(45)43(4,37(51)35-36(45)46(32,26-57-35)39(52)55-7)49-33-21-30(44(49,5)64-49)47(23-34(54-6)62-41(47)61-33)58-24-28-17-13-11-14-18-28/h11-20,30-36,38,41,50H,21-27H2,1-10H3/t30?,31-,32+,33?,34-,35+,36+,38?,41+,43?,44?,45-,46-,47?,48-,49-/m0/s1.
What are the key properties of dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate has a molecular weight of 921.12 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,6R,8R,11S,12R,14S,15R)-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-[(4S,6R,9R)-4-methoxy-11-methyl-2-phenylmethoxy-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is sourced from PubChem (CID 134940587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).