(2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one

C36H59NO7Si — CID 102530054

About (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one

(2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one (PubChem CID 102530054) has the molecular formula C36H59NO7Si and a molecular weight of 645.95 g/mol. Its IUPAC name is (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one.

Molecular Properties

• Compound Name: (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one
• PubChem CID: 102530054
• Molecular Formula: C36H59NO7Si
• Molecular Weight: 645.95 g/mol
• Exact Mass: 645.41
• IUPAC Name: (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one
• SMILES: CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(OCOC)ncc(C2(O)CCC(O[Si](C)(C)C(C)(C)C)CC2)c1OCOC
• InChI: InChI=1S/C36H59NO7Si/c1-12-26(2)21-28(4)22-27(3)15-13-14-16-31(38)32-33(42-24-40-8)30(23-37-34(32)43-25-41-9)36(39)19-17-29(18-20-36)44-45(10,11)35(5,6)7/h13-16,22-23,26,28-29,39H,12,17-21,24-25H2,1-11H3/b15-13+,16-14+,27-22+/t26-,28-,29?,36?/m1/s1
• InChIKey: KLKPUYIMGLPMLF-BQZWPASQSA-N
• XLogP: 8.51
• TPSA: 96.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one?

The IUPAC name of (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one (CID 102530054) is (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one.

What is the SMILES notation for (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one?

The canonical SMILES for (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one is CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(OCOC)ncc(C2(O)CCC(O[Si](C)(C)C(C)(C)C)CC2)c1OCOC.

What is the InChIKey of (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one?

The InChIKey is KLKPUYIMGLPMLF-BQZWPASQSA-N. The full InChI is InChI=1S/C36H59NO7Si/c1-12-26(2)21-28(4)22-27(3)15-13-14-16-31(38)32-33(42-24-40-8)30(23-37-34(32)43-25-41-9)36(39)19-17-29(18-20-36)44-45(10,11)35(5,6)7/h13-16,22-23,26,28-29,39H,12,17-21,24-25H2,1-11H3/b15-13+,16-14+,27-22+/t26-,28-,29?,36?/m1/s1.

What are the key properties of (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one?

(2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one has a molecular weight of 645.95 g/mol, XLogP of 8.51, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8R,10R)-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexyl]-2,4-bis(methoxymethoxy)-3-pyridinyl]-6,8,10-trimethyldodeca-2,4,6-trien-1-one is sourced from PubChem (CID 102530054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).