(3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol

C21H40Br2O5Si — CID 11146121

About (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol

(3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol (PubChem CID 11146121) has the molecular formula C21H40Br2O5Si and a molecular weight of 560.44 g/mol. Its IUPAC name is (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol.

Molecular Properties

• Compound Name: (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol
• PubChem CID: 11146121
• Molecular Formula: C21H40Br2O5Si
• Molecular Weight: 560.44 g/mol
• Exact Mass: 558.10
• IUPAC Name: (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol
• SMILES: CO[C@@H]([C@H](CC=C(Br)Br)CCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C
• InChI: InChI=1S/C21H40Br2O5Si/c1-14-17(27-21(5,6)26-14)19(28-29(8,9)20(2,3)4)18(25-7)15(12-13-24)10-11-16(22)23/h11,14-15,17-19,24H,10,12-13H2,1-9H3/t14-,15-,17+,18+,19+/m1/s1
• InChIKey: YIKRMXMDKOMZTC-PTGCCPEKSA-N
• XLogP: 5.95
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol?

The IUPAC name of (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol (CID 11146121) is (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol.

What is the SMILES notation for (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol?

The canonical SMILES for (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol is CO[C@@H]([C@H](CC=C(Br)Br)CCO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1C.

What is the InChIKey of (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol?

The InChIKey is YIKRMXMDKOMZTC-PTGCCPEKSA-N. The full InChI is InChI=1S/C21H40Br2O5Si/c1-14-17(27-21(5,6)26-14)19(28-29(8,9)20(2,3)4)18(25-7)15(12-13-24)10-11-16(22)23/h11,14-15,17-19,24H,10,12-13H2,1-9H3/t14-,15-,17+,18+,19+/m1/s1.

What are the key properties of (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol?

(3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol has a molecular weight of 560.44 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6,6-dibromo-3-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]hex-5-en-1-ol is sourced from PubChem (CID 11146121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).