methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate

C43H84O9Si3 — CID 11828903

About methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate

methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate (PubChem CID 11828903) has the molecular formula C43H84O9Si3 and a molecular weight of 829.39 g/mol. Its IUPAC name is methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate
• PubChem CID: 11828903
• Molecular Formula: C43H84O9Si3
• Molecular Weight: 829.39 g/mol
• Exact Mass: 828.54
• IUPAC Name: methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]3(C)CC[C@@H]4O[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]4O[C@H]3C[C@H]2O1
• InChI: InChI=1S/C43H84O9Si3/c1-39(2,3)53(13,14)46-27-19-20-35-43(11,52-55(17,18)41(7,8)9)26-24-32-31(48-35)23-25-42(10)36(49-32)29-33-38(50-42)34(51-54(15,16)40(4,5)6)28-30(47-33)21-22-37(44)45-12/h30-36,38H,19-29H2,1-18H3/t30-,31+,32-,33-,34+,35-,36+,38-,42-,43+/m1/s1
• InChIKey: ZEVFUFLHKCLDEH-QWZLNHTLSA-N
• XLogP: 10.71
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.39
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate?

The IUPAC name of methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate (CID 11828903) is methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate.

What is the SMILES notation for methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate?

The canonical SMILES for methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate is COC(=O)CC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@]3(C)CC[C@@H]4O[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]4O[C@H]3C[C@H]2O1.

What is the InChIKey of methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate?

The InChIKey is ZEVFUFLHKCLDEH-QWZLNHTLSA-N. The full InChI is InChI=1S/C43H84O9Si3/c1-39(2,3)53(13,14)46-27-19-20-35-43(11,52-55(17,18)41(7,8)9)26-24-32-31(48-35)23-25-42(10)36(49-32)29-33-38(50-42)34(51-54(15,16)40(4,5)6)28-30(47-33)21-22-37(44)45-12/h30-36,38H,19-29H2,1-18H3/t30-,31+,32-,33-,34+,35-,36+,38-,42-,43+/m1/s1.

What are the key properties of methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate?

methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate has a molecular weight of 829.39 g/mol, XLogP of 10.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6,15-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]propanoate is sourced from PubChem (CID 11828903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).