methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate

C47H84O7Si3 — CID 89004913

About methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate

methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate (PubChem CID 89004913) has the molecular formula C47H84O7Si3 and a molecular weight of 845.44 g/mol. Its IUPAC name is methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
• PubChem CID: 89004913
• Molecular Formula: C47H84O7Si3
• Molecular Weight: 845.44 g/mol
• Exact Mass: 844.55
• IUPAC Name: methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
• SMILES: COC(=O)/C=C/C(C)=C/[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)CCC/C=C/C(=O)O1
• InChI: InChI=1S/C47H84O7Si3/c1-35(2)57(36(3)4,37(5)6)54-43-31-30-41(52-56(17,18)47(10,11)12)26-22-20-24-28-46(49)51-44(40(9)33-39(8)29-32-45(48)50-13)34-38(7)25-21-19-23-27-42(43)53-55(14,15)16/h19,21,24-25,28-33,35-37,40-44H,20,22-23,26-27,34H2,1-18H3/b21-19+,28-24+,31-30+,32-29+,38-25+,39-33+/t40-,41+,42-,43+,44-/m0/s1
• InChIKey: TXCVTEYYFWATHR-YIESXFKOSA-N
• XLogP: 13.35
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.44
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?

The IUPAC name of methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate (CID 89004913) is methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate.

What is the SMILES notation for methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?

The canonical SMILES for methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate is COC(=O)/C=C/C(C)=C/[C@H](C)[C@@H]1C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)CCC/C=C/C(=O)O1.

What is the InChIKey of methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?

The InChIKey is TXCVTEYYFWATHR-YIESXFKOSA-N. The full InChI is InChI=1S/C47H84O7Si3/c1-35(2)57(36(3)4,37(5)6)54-43-31-30-41(52-56(17,18)47(10,11)12)26-22-20-24-28-46(49)51-44(40(9)33-39(8)29-32-45(48)50-13)34-38(7)25-21-19-23-27-42(43)53-55(14,15)16/h19,21,24-25,28-33,35-37,40-44H,20,22-23,26-27,34H2,1-18H3/b21-19+,28-24+,31-30+,32-29+,38-25+,39-33+/t40-,41+,42-,43+,44-/m0/s1.

What are the key properties of methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate?

methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 845.44 g/mol, XLogP of 13.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6S)-6-[(2S,4E,6E,10S,11R,12E,14R,18E)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-20-oxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 89004913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).