(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde

C28H27F2NO6 — CID 171556779

About (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde

(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde (PubChem CID 171556779) has the molecular formula C28H27F2NO6 and a molecular weight of 511.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde
• PubChem CID: 171556779
• Molecular Formula: C28H27F2NO6
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.18
• IUPAC Name: (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde
• SMILES: C=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](C=O)[C@H]3O)cc2)cc1
• InChI: InChI=1S/C28H27F2NO6/c1-17(33)18-6-8-19(9-7-18)20-10-12-21(13-11-20)35-16-24-27(34)22(14-32)23(15-36-24)37-26-5-3-4-25(31-26)28(2,29)30/h3-14,22-24,27,33-34H,1,15-16H2,2H3/t22-,23+,24-,27-/m1/s1
• InChIKey: XNCYICTWDOHTKS-JPYYHWIRSA-N
• XLogP: 4.79
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde?

The IUPAC name of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde (CID 171556779) is (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde.

What is the SMILES notation for (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde?

The canonical SMILES for (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde is C=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(C)(F)F)n4)[C@@H](C=O)[C@H]3O)cc2)cc1.

What is the InChIKey of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde?

The InChIKey is XNCYICTWDOHTKS-JPYYHWIRSA-N. The full InChI is InChI=1S/C28H27F2NO6/c1-17(33)18-6-8-19(9-7-18)20-10-12-21(13-11-20)35-16-24-27(34)22(14-32)23(15-36-24)37-26-5-3-4-25(31-26)28(2,29)30/h3-14,22-24,27,33-34H,1,15-16H2,2H3/t22-,23+,24-,27-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde?

(2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde has a molecular weight of 511.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-3-hydroxy-2-[[4-[4-(1-hydroxyethenyl)phenyl]phenoxy]methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 171556779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).