(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol

C28H51IO5Si2 — CID 134885280

About (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol

(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol (PubChem CID 134885280) has the molecular formula C28H51IO5Si2 and a molecular weight of 650.79 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol
• PubChem CID: 134885280
• Molecular Formula: C28H51IO5Si2
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.23
• IUPAC Name: (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol
• SMILES: CC(C)[Si](OC#C[C@H]1[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C#CI)O[C@@H]1CO)(C(C)C)C(C)C
• InChI: InChI=1S/C28H51IO5Si2/c1-18(2)35(19(3)4,20(5)6)32-16-14-24-26(17-30)33-25(13-15-29)28(27(24)31)34-36(21(7)8,22(9)10)23(11)12/h18-28,30-31H,17H2,1-12H3/t24-,25+,26-,27+,28+/m1/s1
• InChIKey: MMHXLQWRXXOVSL-VFHRMQJUSA-N
• XLogP: 6.83
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol?

The IUPAC name of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol (CID 134885280) is (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol.

What is the SMILES notation for (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol?

The canonical SMILES for (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol is CC(C)[Si](OC#C[C@H]1[C@H](O)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C#CI)O[C@@H]1CO)(C(C)C)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol?

The InChIKey is MMHXLQWRXXOVSL-VFHRMQJUSA-N. The full InChI is InChI=1S/C28H51IO5Si2/c1-18(2)35(19(3)4,20(5)6)32-16-14-24-26(17-30)33-25(13-15-29)28(27(24)31)34-36(21(7)8,22(9)10)23(11)12/h18-28,30-31H,17H2,1-12H3/t24-,25+,26-,27+,28+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol?

(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol has a molecular weight of 650.79 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol is sourced from PubChem (CID 134885280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).