(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one

C29H54O5Si2 — CID 24806291

About (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one

(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one (PubChem CID 24806291) has the molecular formula C29H54O5Si2 and a molecular weight of 538.92 g/mol. Its IUPAC name is (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one.

Molecular Properties

• Compound Name: (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one
• PubChem CID: 24806291
• Molecular Formula: C29H54O5Si2
• Molecular Weight: 538.92 g/mol
• Exact Mass: 538.35
• IUPAC Name: (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one
• SMILES: CO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/[Si](C)(C)C)OC)O[Si](C(C)C)(C(C)C)C(C)C)C1
• InChI: InChI=1S/C29H54O5Si2/c1-21(2)36(22(3)4,23(5)6)34-28(27-19-26(32-9)20-29(30)33-27)18-24(7)15-16-25(31-8)14-13-17-35(10,11)12/h13,15-18,21-23,25-28H,14,19-20H2,1-12H3/b16-15+,17-13+,24-18+/t25-,26-,27-,28-/m1/s1
• InChIKey: JZLIJGBGOZVYAP-JSFUWSQDSA-N
• XLogP: 7.61
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.92
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one?

The IUPAC name of (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one (CID 24806291) is (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one.

What is the SMILES notation for (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one?

The canonical SMILES for (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one is CO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/[Si](C)(C)C)OC)O[Si](C(C)C)(C(C)C)C(C)C)C1.

What is the InChIKey of (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one?

The InChIKey is JZLIJGBGOZVYAP-JSFUWSQDSA-N. The full InChI is InChI=1S/C29H54O5Si2/c1-21(2)36(22(3)4,23(5)6)34-28(27-19-26(32-9)20-29(30)33-27)18-24(7)15-16-25(31-8)14-13-17-35(10,11)12/h13,15-18,21-23,25-28H,14,19-20H2,1-12H3/b16-15+,17-13+,24-18+/t25-,26-,27-,28-/m1/s1.

What are the key properties of (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one?

(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one has a molecular weight of 538.92 g/mol, XLogP of 7.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one is sourced from PubChem (CID 24806291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).