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

C22H25FO10 — CID 123137323

IUPAC2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(F)c2)C(O)C(O)C1O
InChIInChI=1S/C22H25FO10/c23-12-7-10(2-5-13-17(26)21(30)19(28)15(8-24)32-13)1-3-11(12)4-6-14-18(27)22(31)20(29)16(9-25)33-14/h1,3,7,13-22,24-31H,8-9H2
InChIKeyGROFTTDUNXMRIH-UHFFFAOYSA-N
MW468.43 g/mol
LogP-3.79
Rot. Bonds2

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

2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123137323) has the molecular formula C22H25FO10 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123137323
Molecular FormulaC22H25FO10
Molecular Weight468.43 g/mol
Exact Mass468.14
IUPAC Name2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(F)c2)C(O)C(O)C1O
InChIInChI=1S/C22H25FO10/c23-12-7-10(2-5-13-17(26)21(30)19(28)15(8-24)32-13)1-3-11(12)4-6-14-18(27)22(31)20(29)16(9-25)33-14/h1,3,7,13-22,24-31H,8-9H2
InChIKeyGROFTTDUNXMRIH-UHFFFAOYSA-N
XLogP-3.79
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 5-3.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123137323) is 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(C#Cc2ccc(C#CC3OC(CO)C(O)C(O)C3O)c(F)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GROFTTDUNXMRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO10/c23-12-7-10(2-5-13-17(26)21(30)19(28)15(8-24)32-13)1-3-11(12)4-6-14-18(27)22(31)20(29)16(9-25)33-14/h1,3,7,13-22,24-31H,8-9H2.
What are the key properties of 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 468.43 g/mol, XLogP of -3.79, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123137323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).