(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C12H17F3O8 — CID 70617990

IUPAC(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC(CF)(C(F)F)O[C@@H]2CO)[C@](O)(C(=O)O)O1
InChIInChI=1S/C12H17F3O8/c1-10(2)22-7(12(19,23-10)9(17)18)6-5(3-16)20-11(4-13,21-6)8(14)15/h5-8,16,19H,3-4H2,1-2H3,(H,17,18)/t5-,6-,7+,11?,12-/m1/s1
InChIKeyNJGAPTNPJXDBOG-QEIPLMEWSA-N
MW346.25 g/mol
LogP-0.38
Rot. Bonds5

About (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 70617990) has the molecular formula C12H17F3O8 and a molecular weight of 346.25 g/mol. Its IUPAC name is (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID70617990
Molecular FormulaC12H17F3O8
Molecular Weight346.25 g/mol
Exact Mass346.09
IUPAC Name(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC(CF)(C(F)F)O[C@@H]2CO)[C@](O)(C(=O)O)O1
InChIInChI=1S/C12H17F3O8/c1-10(2)22-7(12(19,23-10)9(17)18)6-5(3-16)20-11(4-13,21-6)8(14)15/h5-8,16,19H,3-4H2,1-2H3,(H,17,18)/t5-,6-,7+,11?,12-/m1/s1
InChIKeyNJGAPTNPJXDBOG-QEIPLMEWSA-N
XLogP-0.38
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 70617990) is (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H]([C@@H]2OC(CF)(C(F)F)O[C@@H]2CO)[C@](O)(C(=O)O)O1.
What is the InChIKey of (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is NJGAPTNPJXDBOG-QEIPLMEWSA-N. The full InChI is InChI=1S/C12H17F3O8/c1-10(2)22-7(12(19,23-10)9(17)18)6-5(3-16)20-11(4-13,21-6)8(14)15/h5-8,16,19H,3-4H2,1-2H3,(H,17,18)/t5-,6-,7+,11?,12-/m1/s1.
What are the key properties of (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(4R,5R)-2-(difluoromethyl)-2-(fluoromethyl)-5-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 70617990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).