(2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol

C22H45BrO6Si — CID 11092474

About (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol

(2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol (PubChem CID 11092474) has the molecular formula C22H45BrO6Si and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol
• PubChem CID: 11092474
• Molecular Formula: C22H45BrO6Si
• Molecular Weight: 513.59 g/mol
• Exact Mass: 512.22
• IUPAC Name: (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol
• SMILES: COCO[C@@H]1[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H](CBr)[C@H]1O
• InChI: InChI=1S/C22H45BrO6Si/c1-14(12-28-30(9,10)22(4,5)6)19(26-8)15(2)20-16(3)21(27-13-25-7)18(24)17(11-23)29-20/h14-21,24H,11-13H2,1-10H3/t14-,15+,16+,17-,18-,19+,20-,21-/m1/s1
• InChIKey: KNAGMGLMUFGVKG-LYWOIHLFSA-N
• XLogP: 4.44
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol?

The IUPAC name of (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol (CID 11092474) is (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol.

What is the SMILES notation for (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol?

The canonical SMILES for (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol is COCO[C@@H]1[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)CO[Si](C)(C)C(C)(C)C)O[C@H](CBr)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol?

The InChIKey is KNAGMGLMUFGVKG-LYWOIHLFSA-N. The full InChI is InChI=1S/C22H45BrO6Si/c1-14(12-28-30(9,10)22(4,5)6)19(26-8)15(2)20-16(3)21(27-13-25-7)18(24)17(11-23)29-20/h14-21,24H,11-13H2,1-10H3/t14-,15+,16+,17-,18-,19+,20-,21-/m1/s1.

What are the key properties of (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol?

(2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol has a molecular weight of 513.59 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-2-(bromomethyl)-6-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-5-methyloxan-3-ol is sourced from PubChem (CID 11092474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).