(2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one

C32H64O6Si3 — CID 10258455

About (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one

(2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one (PubChem CID 10258455) has the molecular formula C32H64O6Si3 and a molecular weight of 629.12 g/mol. Its IUPAC name is (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one.

Molecular Properties

• Compound Name: (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one
• PubChem CID: 10258455
• Molecular Formula: C32H64O6Si3
• Molecular Weight: 629.12 g/mol
• Exact Mass: 628.40
• IUPAC Name: (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one
• SMILES: C/C=C/[C@@H](OCOC)C(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H64O6Si3/c1-18-20-27(35-25-34-11)26(33)22-23-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)21-19-24-36-39(12,13)30(2,3)4/h18-23,27-29H,24-25H2,1-17H3/b20-18+,21-19+,23-22+/t27-,28+,29+/m1/s1
• InChIKey: HUKXUBSYPRSQNV-AVWJFNSWSA-N
• XLogP: 9.04
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.12
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one?

The IUPAC name of (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one (CID 10258455) is (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one.

What is the SMILES notation for (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one?

The canonical SMILES for (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one is C/C=C/[C@@H](OCOC)C(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one?

The InChIKey is HUKXUBSYPRSQNV-AVWJFNSWSA-N. The full InChI is InChI=1S/C32H64O6Si3/c1-18-20-27(35-25-34-11)26(33)22-23-29(38-41(16,17)32(8,9)10)28(37-40(14,15)31(5,6)7)21-19-24-36-39(12,13)30(2,3)4/h18-23,27-29H,24-25H2,1-17H3/b20-18+,21-19+,23-22+/t27-,28+,29+/m1/s1.

What are the key properties of (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one?

(2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one has a molecular weight of 629.12 g/mol, XLogP of 9.04, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one is sourced from PubChem (CID 10258455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).