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

C29H51F5O12 — CID 172641155

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

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 172641155) has the molecular formula C29H51F5O12 and a molecular weight of 686.70 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 172641155
• Molecular Formula: C29H51F5O12
• Molecular Weight: 686.70 g/mol
• Exact Mass: 686.33
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H51F5O12/c1-2-3-4-5-6-7-8-9-11-17(42-13-10-12-28(30,31)29(32,33)34)16-43-26-24(41)22(39)25(19(15-36)45-26)46-27-23(40)21(38)20(37)18(14-35)44-27/h17-27,35-41H,2-16H2,1H3/t17?,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-/m1/s1
• InChIKey: HXSSUOUGVQBEEG-RYFFBINASA-N
• XLogP: 1.52
• TPSA: 187.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.70
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 172641155) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

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

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

The InChIKey is HXSSUOUGVQBEEG-RYFFBINASA-N. The full InChI is InChI=1S/C29H51F5O12/c1-2-3-4-5-6-7-8-9-11-17(42-13-10-12-28(30,31)29(32,33)34)16-43-26-24(41)22(39)25(19(15-36)45-26)46-27-23(40)21(38)20(37)18(14-35)44-27/h17-27,35-41H,2-16H2,1H3/t17?,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 686.70 g/mol, XLogP of 1.52, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4,4,5,5,5-pentafluoropentoxy)dodecoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 172641155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).