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

C30H32F2O10 — CID 144652791

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

(5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 144652791) has the molecular formula C30H32F2O10 and a molecular weight of 590.57 g/mol. Its IUPAC name is (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 144652791
• Molecular Formula: C30H32F2O10
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.20
• IUPAC Name: (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(C#Cc2ccc(-c3ccc(C#CC4OC(CO)[C@@H](O)C(O)C4O)cc3CF)c(CF)c2)C(O)C(O)[C@@H]1O
• InChI: InChI=1S/C30H32F2O10/c31-11-17-9-15(3-7-21-25(35)29(39)27(37)23(13-33)41-21)1-5-19(17)20-6-2-16(10-18(20)12-32)4-8-22-26(36)30(40)28(38)24(14-34)42-22/h1-2,5-6,9-10,21-30,33-40H,11-14H2/t21?,22?,23?,24?,25?,26?,27-,28-,29?,30?/m1/s1
• InChIKey: MVYYJPIXUCOACO-CVTGTYQYSA-N
• XLogP: -1.32
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 144652791) is (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(C#Cc2ccc(-c3ccc(C#CC4OC(CO)[C@@H](O)C(O)C4O)cc3CF)c(CF)c2)C(O)C(O)[C@@H]1O.

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

The InChIKey is MVYYJPIXUCOACO-CVTGTYQYSA-N. The full InChI is InChI=1S/C30H32F2O10/c31-11-17-9-15(3-7-21-25(35)29(39)27(37)23(13-33)41-21)1-5-19(17)20-6-2-16(10-18(20)12-32)4-8-22-26(36)30(40)28(38)24(14-34)42-22/h1-2,5-6,9-10,21-30,33-40H,11-14H2/t21?,22?,23?,24?,25?,26?,27-,28-,29?,30?/m1/s1.

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

(5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 590.57 g/mol, XLogP of -1.32, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144652791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).