(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one

C42H83IO10Si3 — CID 11320586

About (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one

(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one (PubChem CID 11320586) has the molecular formula C42H83IO10Si3 and a molecular weight of 959.28 g/mol. Its IUPAC name is (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one.

Molecular Properties

• Compound Name: (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
• PubChem CID: 11320586
• Molecular Formula: C42H83IO10Si3
• Molecular Weight: 959.28 g/mol
• Exact Mass: 958.43
• IUPAC Name: (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
• SMILES: CC[Si](CC)(CC)O[C@@H](COC)C[C@H]1O[C@@](OC)([C@@H]2OC(=O)O[C@H]2C[C@H](OC)[C@H](CC/C=C(\C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
• InChI: InChI=1S/C42H83IO10Si3/c1-20-56(21-2,22-3)51-32(28-45-13)26-34-30(5)37(53-55(18,19)41(10,11)12)31(6)42(47-15,50-34)38-36(48-39(44)49-38)27-35(46-14)33(25-23-24-29(4)43)52-54(16,17)40(7,8)9/h24,30-38H,20-23,25-28H2,1-19H3/b29-24+/t30-,31+,32+,33-,34+,35-,36-,37-,38+,42+/m0/s1
• InChIKey: LKNCKVGRZLKFKR-JLJCVTPVSA-N
• XLogP: 11.64
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.28
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one?

The IUPAC name of (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one (CID 11320586) is (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one.

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

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

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

The InChIKey is LKNCKVGRZLKFKR-JLJCVTPVSA-N. The full InChI is InChI=1S/C42H83IO10Si3/c1-20-56(21-2,22-3)51-32(28-45-13)26-34-30(5)37(53-55(18,19)41(10,11)12)31(6)42(47-15,50-34)38-36(48-39(44)49-38)27-35(46-14)33(25-23-24-29(4)43)52-54(16,17)40(7,8)9/h24,30-38H,20-23,25-28H2,1-19H3/b29-24+/t30-,31+,32+,33-,34+,35-,36-,37-,38+,42+/m0/s1.

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

(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one has a molecular weight of 959.28 g/mol, XLogP of 11.64, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-triethylsilyloxypropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one is sourced from PubChem (CID 11320586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).