(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one

C38H73IO9Si2 — CID 90723115

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

(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one (PubChem CID 90723115) has the molecular formula C38H73IO9Si2 and a molecular weight of 857.07 g/mol. Its IUPAC name is (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-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-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
• PubChem CID: 90723115
• Molecular Formula: C38H73IO9Si2
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.38
• IUPAC Name: (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one
• SMILES: COC[C@H](C)C[C@H]1O[C@@](OC)([C@@H]2OC(=O)O[C@H]2C[C@H](OC)[C@H](CCC/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/C38H73IO9Si2/c1-25(24-41-11)22-30-27(3)33(48-50(16,17)37(8,9)10)28(4)38(43-13,46-30)34-32(44-35(40)45-34)23-31(42-12)29(21-19-18-20-26(2)39)47-49(14,15)36(5,6)7/h20,25,27-34H,18-19,21-24H2,1-17H3/b26-20+/t25-,27+,28-,29+,30-,31+,32+,33+,34-,38-/m1/s1
• InChIKey: CKWDYEJMLMCWAN-ZYVGMBIMSA-N
• XLogP: 10.27
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-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-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one (CID 90723115) is (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-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-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-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-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one is COC[C@H](C)C[C@H]1O[C@@](OC)([C@@H]2OC(=O)O[C@H]2C[C@H](OC)[C@H](CCC/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-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one?

The InChIKey is CKWDYEJMLMCWAN-ZYVGMBIMSA-N. The full InChI is InChI=1S/C38H73IO9Si2/c1-25(24-41-11)22-30-27(3)33(48-50(16,17)37(8,9)10)28(4)38(43-13,46-30)34-32(44-35(40)45-34)23-31(42-12)29(21-19-18-20-26(2)39)47-49(14,15)36(5,6)7/h20,25,27-34H,18-19,21-24H2,1-17H3/b26-20+/t25-,27+,28-,29+,30-,31+,32+,33+,34-,38-/m1/s1.

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

(4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one has a molecular weight of 857.07 g/mol, XLogP of 10.27, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methoxynon-7-enyl]-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2R)-3-methoxy-2-methylpropyl]-3,5-dimethyloxan-2-yl]-1,3-dioxolan-2-one is sourced from PubChem (CID 90723115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).