4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid

C10H16F2O7 — CID 77395231

IUPAC4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid
SMILESO=C(O)CCC(F)(F)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H16F2O7/c11-10(12,2-1-5(14)15)9-8(18)7(17)6(16)4(3-13)19-9/h4,6-9,13,16-18H,1-3H2,(H,14,15)
InChIKeyFWJNDZFESUODAL-UHFFFAOYSA-N
MW286.23 g/mol
LogP-1.67
Rot. Bonds5

About 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid

4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid (PubChem CID 77395231) has the molecular formula C10H16F2O7 and a molecular weight of 286.23 g/mol. Its IUPAC name is 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid
PubChem CID77395231
Molecular FormulaC10H16F2O7
Molecular Weight286.23 g/mol
Exact Mass286.09
IUPAC Name4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid
SMILESO=C(O)CCC(F)(F)C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C10H16F2O7/c11-10(12,2-1-5(14)15)9-8(18)7(17)6(16)4(3-13)19-9/h4,6-9,13,16-18H,1-3H2,(H,14,15)
InChIKeyFWJNDZFESUODAL-UHFFFAOYSA-N
XLogP-1.67
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid?
The IUPAC name of 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid (CID 77395231) is 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid?
The canonical SMILES for 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid is O=C(O)CCC(F)(F)C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid?
The InChIKey is FWJNDZFESUODAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O7/c11-10(12,2-1-5(14)15)9-8(18)7(17)6(16)4(3-13)19-9/h4,6-9,13,16-18H,1-3H2,(H,14,15).
What are the key properties of 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid?
4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid has a molecular weight of 286.23 g/mol, XLogP of -1.67, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid is sourced from PubChem (CID 77395231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).