[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate

C16H27BrO12 — CID 69283034

About [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate (PubChem CID 69283034) has the molecular formula C16H27BrO12 and a molecular weight of 491.28 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate
• PubChem CID: 69283034
• Molecular Formula: C16H27BrO12
• Molecular Weight: 491.28 g/mol
• Exact Mass: 490.07
• IUPAC Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate
• SMILES: CC(C)(Br)C(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H27BrO12/c1-15(2,17)14(25)26-5-16(12(24)9(21)7(4-19)28-16)29-13-11(23)10(22)8(20)6(3-18)27-13/h6-13,18-24H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13-,16+/m1/s1
• InChIKey: XCHREZUDIJVCFC-NQNGYRDXSA-N
• XLogP: -3.67
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	491.28
LogP ≤ 5	-3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate (CID 69283034) is [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate?

The InChIKey is XCHREZUDIJVCFC-NQNGYRDXSA-N. The full InChI is InChI=1S/C16H27BrO12/c1-15(2,17)14(25)26-5-16(12(24)9(21)7(4-19)28-16)29-13-11(23)10(22)8(20)6(3-18)27-13/h6-13,18-24H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13-,16+/m1/s1.

What are the key properties of [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate?

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate has a molecular weight of 491.28 g/mol, XLogP of -3.67, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 69283034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).