[(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane

C31H63IO6Si3 — CID 123305781

About [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane

[(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane (PubChem CID 123305781) has the molecular formula C31H63IO6Si3 and a molecular weight of 743.00 g/mol. Its IUPAC name is [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
• PubChem CID: 123305781
• Molecular Formula: C31H63IO6Si3
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.30
• IUPAC Name: [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane
• SMILES: COC[C@H]1CC[C@@H]2O[C@@H]([C@H](C=CI)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C31H63IO6Si3/c1-29(2,3)39(11,12)36-24(19-20-32)26-28(38-41(15,16)31(7,8)9)27(37-40(13,14)30(4,5)6)25-23(35-26)18-17-22(34-25)21-33-10/h19-20,22-28H,17-18,21H2,1-16H3/t22-,23+,24+,25+,26+,27+,28-/m1/s1
• InChIKey: IGCXTCBGAZOHNK-JIHIRQPLSA-N
• XLogP: 9.07
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane (CID 123305781) is [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane is COC[C@H]1CC[C@@H]2O[C@@H]([C@H](C=CI)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.

What is the InChIKey of [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?

The InChIKey is IGCXTCBGAZOHNK-JIHIRQPLSA-N. The full InChI is InChI=1S/C31H63IO6Si3/c1-29(2,3)39(11,12)36-24(19-20-32)26-28(38-41(15,16)31(7,8)9)27(37-40(13,14)30(4,5)6)25-23(35-26)18-17-22(34-25)21-33-10/h19-20,22-28H,17-18,21H2,1-16H3/t22-,23+,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane?

[(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane has a molecular weight of 743.00 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-iodoprop-2-enoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 123305781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).