(E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol

C26H52O5Si — CID 16744880

About (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol

(E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol (PubChem CID 16744880) has the molecular formula C26H52O5Si and a molecular weight of 472.78 g/mol. Its IUPAC name is (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol.

Molecular Properties

• Compound Name: (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol
• PubChem CID: 16744880
• Molecular Formula: C26H52O5Si
• Molecular Weight: 472.78 g/mol
• Exact Mass: 472.36
• IUPAC Name: (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol
• SMILES: CC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
• InChI: InChI=1S/C26H52O5Si/c1-13-22-26(10,31-25(8,9)29-22)15-14-21(28)18(2)16-19(3)23(20(4)17-27)30-32(11,12)24(5,6)7/h14-15,18-23,27-28H,13,16-17H2,1-12H3/b15-14+/t18-,19+,20+,21?,22-,23+,26+/m1/s1
• InChIKey: QWBPBMVCVDYASK-VOXADEKDSA-N
• XLogP: 5.90
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol?

The IUPAC name of (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol (CID 16744880) is (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol.

What is the SMILES notation for (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol?

The canonical SMILES for (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol is CC[C@H]1OC(C)(C)O[C@@]1(C)/C=C/C(O)[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO.

What is the InChIKey of (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol?

The InChIKey is QWBPBMVCVDYASK-VOXADEKDSA-N. The full InChI is InChI=1S/C26H52O5Si/c1-13-22-26(10,31-25(8,9)29-22)15-14-21(28)18(2)16-19(3)23(20(4)17-27)30-32(11,12)24(5,6)7/h14-15,18-23,27-28H,13,16-17H2,1-12H3/b15-14+/t18-,19+,20+,21?,22-,23+,26+/m1/s1.

What are the key properties of (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol?

(E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol has a molecular weight of 472.78 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S,4S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethylnon-8-ene-1,7-diol is sourced from PubChem (CID 16744880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).