2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H28F2O10 — CID 123660067

About 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123660067) has the molecular formula C29H28F2O10 and a molecular weight of 574.53 g/mol. Its IUPAC name is 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 123660067
• Molecular Formula: C29H28F2O10
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(C#Cc2ccc3c(c2)C(F)(F)c2cc(C#CC4OC(CO)C(O)C(O)C4O)ccc2-3)C(O)C(O)C1O
• InChI: InChI=1S/C29H28F2O10/c30-29(31)17-9-13(3-7-19-23(34)27(38)25(36)21(11-32)40-19)1-5-15(17)16-6-2-14(10-18(16)29)4-8-20-24(35)28(39)26(37)22(12-33)41-20/h1-2,5-6,9-10,19-28,32-39H,11-12H2
• InChIKey: SCVRGJRIYIXEOA-UHFFFAOYSA-N
• XLogP: -1.81
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	-1.81
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 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123660067) is 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(C#Cc2ccc3c(c2)C(F)(F)c2cc(C#CC4OC(CO)C(O)C(O)C4O)ccc2-3)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SCVRGJRIYIXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2O10/c30-29(31)17-9-13(3-7-19-23(34)27(38)25(36)21(11-32)40-19)1-5-15(17)16-6-2-14(10-18(16)29)4-8-20-24(35)28(39)26(37)22(12-33)41-20/h1-2,5-6,9-10,19-28,32-39H,11-12H2.

What are the key properties of 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 574.53 g/mol, XLogP of -1.81, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[9,9-difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123660067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).