(5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H25F3O9 — CID 144652863

About (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 144652863) has the molecular formula C23H25F3O9 and a molecular weight of 502.44 g/mol. Its IUPAC name is (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 144652863
• Molecular Formula: C23H25F3O9
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.15
• IUPAC Name: (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(C#Cc2ccc(C#CC3OC(CO)[C@@H](O)CC3O)cc2C(F)(F)F)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C23H25F3O9/c24-23(25,26)13-7-11(2-5-16-14(29)8-15(30)18(9-27)34-16)1-3-12(13)4-6-17-20(31)22(33)21(32)19(10-28)35-17/h1,3,7,14-22,27-33H,8-10H2/t14?,15-,16?,17?,18?,19?,20?,21+,22?/m0/s1
• InChIKey: NWSDEESXVVQOEX-LOQDUVPLSA-N
• XLogP: -1.88
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 144652863) is (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(C#Cc2ccc(C#CC3OC(CO)[C@@H](O)CC3O)cc2C(F)(F)F)C(O)C(O)[C@@H]1O.

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

The InChIKey is NWSDEESXVVQOEX-LOQDUVPLSA-N. The full InChI is InChI=1S/C23H25F3O9/c24-23(25,26)13-7-11(2-5-16-14(29)8-15(30)18(9-27)34-16)1-3-12(13)4-6-17-20(31)22(33)21(32)19(10-28)35-17/h1,3,7,14-22,27-33H,8-10H2/t14?,15-,16?,17?,18?,19?,20?,21+,22?/m0/s1.

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

(5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 502.44 g/mol, XLogP of -1.88, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[4-[2-[(5S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-2-(trifluoromethyl)phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144652863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).