(E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal

C30H44O6Si — CID 16732519

About (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal

(E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal (PubChem CID 16732519) has the molecular formula C30H44O6Si and a molecular weight of 528.76 g/mol. Its IUPAC name is (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal.

Molecular Properties

• Compound Name: (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal
• PubChem CID: 16732519
• Molecular Formula: C30H44O6Si
• Molecular Weight: 528.76 g/mol
• Exact Mass: 528.29
• IUPAC Name: (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal
• SMILES: C/C(=C\C=O)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C
• InChI: InChI=1S/C30H44O6Si/c1-21-14-15-25-30(6,35-28(33-25)23-12-10-9-11-13-23)18-16-24(36-37(7,8)29(3,4)5)20-26(32)34-27(21)22(2)17-19-31/h9-15,17,19,21,24-25,27-28H,16,18,20H2,1-8H3/b15-14+,22-17+/t21-,24+,25-,27-,28-,30+/m0/s1
• InChIKey: QMTDQADXJSWZEQ-ZRISTFNSSA-N
• XLogP: 6.68
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?

The IUPAC name of (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal (CID 16732519) is (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal.

What is the SMILES notation for (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?

The canonical SMILES for (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal is C/C(=C\C=O)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C.

What is the InChIKey of (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?

The InChIKey is QMTDQADXJSWZEQ-ZRISTFNSSA-N. The full InChI is InChI=1S/C30H44O6Si/c1-21-14-15-25-30(6,35-28(33-25)23-12-10-9-11-13-23)18-16-24(36-37(7,8)29(3,4)5)20-26(32)34-27(21)22(2)17-19-31/h9-15,17,19,21,24-25,27-28H,16,18,20H2,1-8H3/b15-14+,22-17+/t21-,24+,25-,27-,28-,30+/m0/s1.

What are the key properties of (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal?

(E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal has a molecular weight of 528.76 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(1S,2E,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-5-yl]but-2-enal is sourced from PubChem (CID 16732519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).