(2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one

C31H56O6Si — CID 25098863

About (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one

(2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one (PubChem CID 25098863) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one.

Molecular Properties

• Compound Name: (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one
• PubChem CID: 25098863
• Molecular Formula: C31H56O6Si
• Molecular Weight: 552.87 g/mol
• Exact Mass: 552.38
• IUPAC Name: (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one
• SMILES: COCO[C@@H](C/C=C\C=C\COC1CCCCO1)CC(=O)CC/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H56O6Si/c1-27(37-38(6,7)31(2,3)4)19-13-9-8-10-14-20-28(32)25-29(36-26-33-5)21-15-11-12-17-23-34-30-22-16-18-24-35-30/h8,10-12,15,17,27,29-30H,9,13-14,16,18-26H2,1-7H3/b10-8+,15-11-,17-12+/t27-,29+,30?/m1/s1
• InChIKey: MHDMXNWKQUKUEY-HFNFTRJQSA-N
• XLogP: 7.90
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.87
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one?

The IUPAC name of (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one (CID 25098863) is (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one.

What is the SMILES notation for (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one?

The canonical SMILES for (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one is COCO[C@@H](C/C=C\C=C\COC1CCCCO1)CC(=O)CC/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one?

The InChIKey is MHDMXNWKQUKUEY-HFNFTRJQSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-27(37-38(6,7)31(2,3)4)19-13-9-8-10-14-20-28(32)25-29(36-26-33-5)21-15-11-12-17-23-34-30-22-16-18-24-35-30/h8,10-12,15,17,27,29-30H,9,13-14,16,18-26H2,1-7H3/b10-8+,15-11-,17-12+/t27-,29+,30?/m1/s1.

What are the key properties of (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one?

(2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one has a molecular weight of 552.87 g/mol, XLogP of 7.90, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z,7S,12E,17R)-17-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-1-(oxan-2-yloxy)octadeca-2,4,12-trien-9-one is sourced from PubChem (CID 25098863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).