(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)

C33H44ClF3N2O11 — CID 46182242

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid) (PubChem CID 46182242) has the molecular formula C33H44ClF3N2O11 and a molecular weight of 737.16 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid).

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)
• PubChem CID: 46182242
• Molecular Formula: C33H44ClF3N2O11
• Molecular Weight: 737.16 g/mol
• Exact Mass: 736.26
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)
• SMILES: O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOCC(F)(F)F)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C23H26ClF3O7.2C5H9NO2/c24-17-6-3-14(22-21(31)20(30)19(29)18(11-28)34-22)10-15(17)9-13-1-4-16(5-2-13)33-8-7-32-12-23(25,26)27;2*7-5(8)4-2-1-3-6-4/h1-6,10,18-22,28-31H,7-9,11-12H2;2*4,6H,1-3H2,(H,7,8)/t18-,19-,20+,21?,22+;2*4-/m100/s1
• InChIKey: HPXYPRLALQUNPH-YEARCEBHSA-N
• XLogP: 2.05
• TPSA: 207.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.16
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid) (CID 46182242) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid).

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid) is O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOCC(F)(F)F)cc3)c2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)?

The InChIKey is HPXYPRLALQUNPH-YEARCEBHSA-N. The full InChI is InChI=1S/C23H26ClF3O7.2C5H9NO2/c24-17-6-3-14(22-21(31)20(30)19(29)18(11-28)34-22)10-15(17)9-13-1-4-16(5-2-13)33-8-7-32-12-23(25,26)27;2*7-5(8)4-2-1-3-6-4/h1-6,10,18-22,28-31H,7-9,11-12H2;2*4,6H,1-3H2,(H,7,8)/t18-,19-,20+,21?,22+;2*4-/m100/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid)?

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid) has a molecular weight of 737.16 g/mol, XLogP of 2.05, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2S)-pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 46182242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).