(2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal

C23H40Br2O7Si — CID 24813023

About (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal

(2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal (PubChem CID 24813023) has the molecular formula C23H40Br2O7Si and a molecular weight of 616.46 g/mol. Its IUPAC name is (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal.

Molecular Properties

• Compound Name: (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal
• PubChem CID: 24813023
• Molecular Formula: C23H40Br2O7Si
• Molecular Weight: 616.46 g/mol
• Exact Mass: 614.09
• IUPAC Name: (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/C=O)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C)[C@@H]1OC
• InChI: InChI=1S/C23H40Br2O7Si/c1-15-19(27-5)20(28-6)21(29-7)22(30-15)31-16(12-10-11-13-26)17(14-18(24)25)32-33(8,9)23(2,3)4/h10-11,13-17,19-22H,12H2,1-9H3/b11-10+/t15-,16-,17+,19-,20+,21+,22-/m0/s1
• InChIKey: VTMDWJQDYIFTBU-OZDFIYDBSA-N
• XLogP: 5.33
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal?

The IUPAC name of (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal (CID 24813023) is (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal.

What is the SMILES notation for (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal?

The canonical SMILES for (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/C=O)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C)[C@@H]1OC.

What is the InChIKey of (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal?

The InChIKey is VTMDWJQDYIFTBU-OZDFIYDBSA-N. The full InChI is InChI=1S/C23H40Br2O7Si/c1-15-19(27-5)20(28-6)21(29-7)22(30-15)31-16(12-10-11-13-26)17(14-18(24)25)32-33(8,9)23(2,3)4/h10-11,13-17,19-22H,12H2,1-9H3/b11-10+/t15-,16-,17+,19-,20+,21+,22-/m0/s1.

What are the key properties of (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal?

(2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal has a molecular weight of 616.46 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,6R)-8,8-dibromo-6-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyocta-2,7-dienal is sourced from PubChem (CID 24813023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).