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

C26H45ClO5Si — CID 24806692

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

(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one (PubChem CID 24806692) has the molecular formula C26H45ClO5Si and a molecular weight of 501.18 g/mol. Its IUPAC name is (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one.

Molecular Properties

• Compound Name: (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one
• PubChem CID: 24806692
• Molecular Formula: C26H45ClO5Si
• Molecular Weight: 501.18 g/mol
• Exact Mass: 500.27
• IUPAC Name: (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one
• SMILES: CO[C@H]1CC(=O)O[C@@H]([C@@H](/C=C(C)/C=C/[C@@H](C/C=C/Cl)OC)O[Si](C(C)C)(C(C)C)C(C)C)C1
• InChI: InChI=1S/C26H45ClO5Si/c1-18(2)33(19(3)4,20(5)6)32-25(24-16-23(30-9)17-26(28)31-24)15-21(7)12-13-22(29-8)11-10-14-27/h10,12-15,18-20,22-25H,11,16-17H2,1-9H3/b13-12+,14-10+,21-15+/t22-,23-,24-,25-/m1/s1
• InChIKey: JCDOFEJBEOUEIJ-QCMVMYOPSA-N
• XLogP: 6.93
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.18
LogP ≤ 5	6.93
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)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one?

The IUPAC name of (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one (CID 24806692) is (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one.

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

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

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

The InChIKey is JCDOFEJBEOUEIJ-QCMVMYOPSA-N. The full InChI is InChI=1S/C26H45ClO5Si/c1-18(2)33(19(3)4,20(5)6)32-25(24-16-23(30-9)17-26(28)31-24)15-21(7)12-13-22(29-8)11-10-14-27/h10,12-15,18-20,22-25H,11,16-17H2,1-9H3/b13-12+,14-10+,21-15+/t22-,23-,24-,25-/m1/s1.

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

(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one has a molecular weight of 501.18 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-6-[(1R,2E,4E,6R,8E)-9-chloro-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one is sourced from PubChem (CID 24806692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).