(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol

C13H23FO10 — CID 58680367

IUPAC(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOCC1O[C@@H](O[C@H]2C(CO)O[C@@H](F)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H23FO10/c1-21-3-5-6(16)7(17)10(20)13(23-5)24-11-4(2-15)22-12(14)9(19)8(11)18/h4-13,15-20H,2-3H2,1H3/t4?,5?,6-,7-,8+,9?,10?,11-,12+,13-/m0/s1
InChIKeyLJIBICXTHAGVAQ-NUPMCNLBSA-N
MW358.32 g/mol
LogP-3.77
Rot. Bonds5

About (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol (PubChem CID 58680367) has the molecular formula C13H23FO10 and a molecular weight of 358.32 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
PubChem CID58680367
Molecular FormulaC13H23FO10
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOCC1O[C@@H](O[C@H]2C(CO)O[C@@H](F)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H23FO10/c1-21-3-5-6(16)7(17)10(20)13(23-5)24-11-4(2-15)22-12(14)9(19)8(11)18/h4-13,15-20H,2-3H2,1H3/t4?,5?,6-,7-,8+,9?,10?,11-,12+,13-/m0/s1
InChIKeyLJIBICXTHAGVAQ-NUPMCNLBSA-N
XLogP-3.77
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 5-3.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 157421087
(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 140557407
(3R,4S,5S,6R)-6-[[(2S,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(methoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91857333
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 11712533
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2S,4S,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158464643
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11439335

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol (CID 58680367) is (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol is COCC1O[C@@H](O[C@H]2C(CO)O[C@@H](F)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
The InChIKey is LJIBICXTHAGVAQ-NUPMCNLBSA-N. The full InChI is InChI=1S/C13H23FO10/c1-21-3-5-6(16)7(17)10(20)13(23-5)24-11-4(2-15)22-12(14)9(19)8(11)18/h4-13,15-20H,2-3H2,1H3/t4?,5?,6-,7-,8+,9?,10?,11-,12+,13-/m0/s1.
What are the key properties of (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol has a molecular weight of 358.32 g/mol, XLogP of -3.77, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58680367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).