(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-dien-1-ol

C23H42Br2O7Si — CID 11192858

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-dien-1-ol

(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-dien-1-ol (PubChem CID 11192858) has the molecular formula C23H42Br2O7Si and a molecular weight of 618.48 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-dien-1-ol.

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-dien-1-ol
• PubChem CID: 11192858
• Molecular Formula: C23H42Br2O7Si
• Molecular Weight: 618.48 g/mol
• Exact Mass: 616.11
• 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-dien-1-ol
• SMILES: CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/CO)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C)[C@@H]1OC
• InChI: InChI=1S/C23H42Br2O7Si/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/h10-11,14-17,19-22,26H,12-13H2,1-9H3/b11-10+/t15-,16-,17+,19-,20+,21+,22-/m0/s1
• InChIKey: DHBYNNMJGZUKGB-OZDFIYDBSA-N
• XLogP: 5.12
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-dien-1-ol?

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-dien-1-ol (CID 11192858) 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-dien-1-ol.

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-dien-1-ol?

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-dien-1-ol is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H](C/C=C/CO)[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-dien-1-ol?

The InChIKey is DHBYNNMJGZUKGB-OZDFIYDBSA-N. The full InChI is InChI=1S/C23H42Br2O7Si/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/h10-11,14-17,19-22,26H,12-13H2,1-9H3/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-dien-1-ol?

(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-dien-1-ol has a molecular weight of 618.48 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 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-dien-1-ol is sourced from PubChem (CID 11192858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).