(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C12H18F2O8 — CID 147744933

IUPAC(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1O
InChIInChI=1S/C12H18F2O8/c1-4(16)2-5-7(18)10(13)12(14,11(20)21)22-9(5)8(19)6(17)3-15/h5-10,15,17-19H,2-3H2,1H3,(H,20,21)/t5-,6-,7+,8-,9?,10?,12-/m1/s1
InChIKeyHBBRZMGMKKTDRQ-AOXSFYQRSA-N
MW328.26 g/mol
LogP-1.86
Rot. Bonds6

About (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 147744933) has the molecular formula C12H18F2O8 and a molecular weight of 328.26 g/mol. Its IUPAC name is (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID147744933
Molecular FormulaC12H18F2O8
Molecular Weight328.26 g/mol
Exact Mass328.10
IUPAC Name(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1O
InChIInChI=1S/C12H18F2O8/c1-4(16)2-5-7(18)10(13)12(14,11(20)21)22-9(5)8(19)6(17)3-15/h5-10,15,17-19H,2-3H2,1H3,(H,20,21)/t5-,6-,7+,8-,9?,10?,12-/m1/s1
InChIKeyHBBRZMGMKKTDRQ-AOXSFYQRSA-N
XLogP-1.86
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 147744933) is (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is HBBRZMGMKKTDRQ-AOXSFYQRSA-N. The full InChI is InChI=1S/C12H18F2O8/c1-4(16)2-5-7(18)10(13)12(14,11(20)21)22-9(5)8(19)6(17)3-15/h5-10,15,17-19H,2-3H2,1H3,(H,20,21)/t5-,6-,7+,8-,9?,10?,12-/m1/s1.
What are the key properties of (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 328.26 g/mol, XLogP of -1.86, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2,3-difluoro-4-hydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 147744933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).