(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-1,7-dien-3-ol

C23H42Br2O7Si — CID 11734778

About (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-1,7-dien-3-ol

(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-1,7-dien-3-ol (PubChem CID 11734778) has the molecular formula C23H42Br2O7Si and a molecular weight of 618.48 g/mol. Its IUPAC name is (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-1,7-dien-3-ol.

Molecular Properties

• Compound Name: (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-1,7-dien-3-ol
• PubChem CID: 11734778
• Molecular Formula: C23H42Br2O7Si
• Molecular Weight: 618.48 g/mol
• Exact Mass: 616.11
• IUPAC Name: (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-1,7-dien-3-ol
• SMILES: C=CC(O)C[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H42Br2O7Si/c1-11-15(26)12-16(17(13-18(24)25)32-33(9,10)23(3,4)5)31-22-21(29-8)20(28-7)19(27-6)14(2)30-22/h11,13-17,19-22,26H,1,12H2,2-10H3/t14-,15?,16-,17+,19-,20+,21+,22-/m0/s1
• InChIKey: LGDCUPMNFLKVBT-UJBGTYRLSA-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 (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-1,7-dien-3-ol?

The IUPAC name of (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-1,7-dien-3-ol (CID 11734778) is (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-1,7-dien-3-ol.

What is the SMILES notation for (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-1,7-dien-3-ol?

The canonical SMILES for (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-1,7-dien-3-ol is C=CC(O)C[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)[C@@H](C=C(Br)Br)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (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-1,7-dien-3-ol?

The InChIKey is LGDCUPMNFLKVBT-UJBGTYRLSA-N. The full InChI is InChI=1S/C23H42Br2O7Si/c1-11-15(26)12-16(17(13-18(24)25)32-33(9,10)23(3,4)5)31-22-21(29-8)20(28-7)19(27-6)14(2)30-22/h11,13-17,19-22,26H,1,12H2,2-10H3/t14-,15?,16-,17+,19-,20+,21+,22-/m0/s1.

What are the key properties of (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-1,7-dien-3-ol?

(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-1,7-dien-3-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 (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-1,7-dien-3-ol is sourced from PubChem (CID 11734778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).