(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one

C44H86O10Si3 — CID 11549677

About (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one

(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one (PubChem CID 11549677) has the molecular formula C44H86O10Si3 and a molecular weight of 859.42 g/mol. Its IUPAC name is (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one.

Molecular Properties

• Compound Name: (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one
• PubChem CID: 11549677
• Molecular Formula: C44H86O10Si3
• Molecular Weight: 859.42 g/mol
• Exact Mass: 858.55
• IUPAC Name: (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one
• SMILES: C=C/C(C)=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H]1OC(=O)O[C@H]1[C@]1(OC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OC
• InChI: InChI=1S/C44H86O10Si3/c1-23-30(2)25-24-26-34(53-56(19,20)42(8,9)10)36(47-15)28-37-39(50-40(45)49-37)44(48-16)32(4)38(54-57(21,22)43(11,12)13)31(3)35(51-44)27-33(29-46-14)52-55(17,18)41(5,6)7/h23,25,31-39H,1,24,26-29H2,2-22H3/b30-25+/t31-,32+,33+,34-,35+,36-,37-,38-,39+,44+/m0/s1
• InChIKey: CSMXHRJGAQTCDU-JGPBLLRDSA-N
• XLogP: 11.43
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.42
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one?

The IUPAC name of (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one (CID 11549677) is (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one.

What is the SMILES notation for (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one?

The canonical SMILES for (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one is C=C/C(C)=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H]1OC(=O)O[C@H]1[C@]1(OC)O[C@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OC.

What is the InChIKey of (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one?

The InChIKey is CSMXHRJGAQTCDU-JGPBLLRDSA-N. The full InChI is InChI=1S/C44H86O10Si3/c1-23-30(2)25-24-26-34(53-56(19,20)42(8,9)10)36(47-15)28-37-39(50-40(45)49-37)44(48-16)32(4)38(54-57(21,22)43(11,12)13)31(3)35(51-44)27-33(29-46-14)52-55(17,18)41(5,6)7/h23,25,31-39H,1,24,26-29H2,2-22H3/b30-25+/t31-,32+,33+,34-,35+,36-,37-,38-,39+,44+/m0/s1.

What are the key properties of (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one?

(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one has a molecular weight of 859.42 g/mol, XLogP of 11.43, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(2S,3S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-7-methylnona-6,8-dienyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 11549677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).