(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid

C10H17FO7 — CID 58083972

IUPAC(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
SMILESC[C@H]1C([C@H](O)[C@@H](O)CF)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C10H17FO7/c1-4-5(12)2-10(17,9(15)16)18-8(4)7(14)6(13)3-11/h4-8,12-14,17H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7-,8?,10?/m1/s1
InChIKeyPPNRQCBVKYLZRT-JKLQZUDISA-N
MW268.24 g/mol
LogP-1.76
Rot. Bonds4

About (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid

(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 58083972) has the molecular formula C10H17FO7 and a molecular weight of 268.24 g/mol. Its IUPAC name is (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
PubChem CID58083972
Molecular FormulaC10H17FO7
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
SMILESC[C@H]1C([C@H](O)[C@@H](O)CF)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C10H17FO7/c1-4-5(12)2-10(17,9(15)16)18-8(4)7(14)6(13)3-11/h4-8,12-14,17H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7-,8?,10?/m1/s1
InChIKeyPPNRQCBVKYLZRT-JKLQZUDISA-N
XLogP-1.76
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 21627375
GlyTouCan:G30309BB
CID 135070300
(2S,4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14311862
(4R,6R)-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 129661367
2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 134892533
GlyTouCan:G98586FP
CID 54571679
(4S,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083948
(4S,5R)-6-[(1S,2S)-2-fluoro-1,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 58083978
GlyTouCan:G38582OH
CID 59928066
(4R,5R)-6-[(1R,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid
CID 68028300

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid (CID 58083972) is (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid is C[C@H]1C([C@H](O)[C@@H](O)CF)OC(O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is PPNRQCBVKYLZRT-JKLQZUDISA-N. The full InChI is InChI=1S/C10H17FO7/c1-4-5(12)2-10(17,9(15)16)18-8(4)7(14)6(13)3-11/h4-8,12-14,17H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7-,8?,10?/m1/s1.
What are the key properties of (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid?
(4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of -1.76, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-[(1R,2R)-3-fluoro-1,2-dihydroxypropyl]-2,4-dihydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 58083972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).