(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C12H21FO9 — CID 91853101

IUPAC(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CF)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21FO9/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-12,14-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1
InChIKeySLXHXSSNHQJVJB-URMRTOKHSA-N
MW328.29 g/mol
LogP-3.39
Rot. Bonds3

About (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 91853101) has the molecular formula C12H21FO9 and a molecular weight of 328.29 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID91853101
Molecular FormulaC12H21FO9
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CF)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H21FO9/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-12,14-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1
InChIKeySLXHXSSNHQJVJB-URMRTOKHSA-N
XLogP-3.39
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.29
LogP ≤ 5-3.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231
(2S,3S,5R)-2-[(3S,5S,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 129169260
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852827
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852332
(3S,4R,5S,6S)-6-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 91858235
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162920396
(2S,3S,4R,5S,6S)-2-[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852767
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91847034
2-[2,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 23396810
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91860488
(2S,3R,4R,5R,6S)-2-[(3S,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91860562

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 91853101) is (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CF)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is SLXHXSSNHQJVJB-URMRTOKHSA-N. The full InChI is InChI=1S/C12H21FO9/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-12,14-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9-,10+,11+,12-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 328.29 g/mol, XLogP of -3.39, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 91853101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).