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

C36H69IO10Si2 — CID 101272740

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

(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one (PubChem CID 101272740) has the molecular formula C36H69IO10Si2 and a molecular weight of 845.01 g/mol. Its IUPAC name is (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-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-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one
• PubChem CID: 101272740
• Molecular Formula: C36H69IO10Si2
• Molecular Weight: 845.01 g/mol
• Exact Mass: 844.35
• IUPAC Name: (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one
• SMILES: COC[C@H](O)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/C36H69IO10Si2/c1-23(37)18-17-19-27(46-48(13,14)34(4,5)6)29(41-11)21-30-32(44-33(39)43-30)36(42-12)25(3)31(47-49(15,16)35(7,8)9)24(2)28(45-36)20-26(38)22-40-10/h18,24-32,38H,17,19-22H2,1-16H3/b23-18-/t24-,25+,26+,27-,28+,29-,30-,31-,32+,36+/m0/s1
• InChIKey: HIMJIBZHAQFLTE-HUMRMYROSA-N
• XLogP: 8.61
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.01
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
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 (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-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-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one (CID 101272740) is (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-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-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-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-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one is COC[C@H](O)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 (4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one?

The InChIKey is HIMJIBZHAQFLTE-HUMRMYROSA-N. The full InChI is InChI=1S/C36H69IO10Si2/c1-23(37)18-17-19-27(46-48(13,14)34(4,5)6)29(41-11)21-30-32(44-33(39)43-30)36(42-12)25(3)31(47-49(15,16)35(7,8)9)24(2)28(45-36)20-26(38)22-40-10/h18,24-32,38H,17,19-22H2,1-16H3/b23-18-/t24-,25+,26+,27-,28+,29-,30-,31-,32+,36+/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-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one?

(4R,5S)-4-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one has a molecular weight of 845.01 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 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-hydroxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-5-[(Z,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 101272740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).