(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C14H25BrO11 — CID 70363286

About (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70363286) has the molecular formula C14H25BrO11 and a molecular weight of 449.25 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 70363286
• Molecular Formula: C14H25BrO11
• Molecular Weight: 449.25 g/mol
• Exact Mass: 448.06
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OCCBr)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C14H25BrO11/c15-1-2-23-14-12(10(21)8(19)6(4-17)25-14)26-13-11(22)9(20)7(18)5(3-16)24-13/h5-14,16-22H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+/m1/s1
• InChIKey: LNAJQVRCNUDJIU-POVHNGHTSA-N
• XLogP: -3.98
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	449.25
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70363286) is (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OCCBr)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is LNAJQVRCNUDJIU-POVHNGHTSA-N. The full InChI is InChI=1S/C14H25BrO11/c15-1-2-23-14-12(10(21)8(19)6(4-17)25-14)26-13-11(22)9(20)7(18)5(3-16)24-13/h5-14,16-22H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+/m1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.25 g/mol, XLogP of -3.98, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-(2-bromoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70363286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).