(2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol

C17H30FNO12 — CID 11590684

IUPAC(2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol
SMILESOC[C@H]1NC[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30FNO12/c18-1-7-9(23)10(24)12(26)16(28-7)31-15-8(4-21)29-17(13(27)11(15)25)30-14-5(3-20)19-2-6(14)22/h5-17,19-27H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1
InChIKeyHQNSJMDNDGHHHY-ZMMVPWHFSA-N
MW459.42 g/mol
LogP-5.70
Rot. Bonds7

About (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol (PubChem CID 11590684) has the molecular formula C17H30FNO12 and a molecular weight of 459.42 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol
PubChem CID11590684
Molecular FormulaC17H30FNO12
Molecular Weight459.42 g/mol
Exact Mass459.18
IUPAC Name(2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol
SMILESOC[C@H]1NC[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30FNO12/c18-1-7-9(23)10(24)12(26)16(28-7)31-15-8(4-21)29-17(13(27)11(15)25)30-14-5(3-20)19-2-6(14)22/h5-17,19-27H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1
InChIKeyHQNSJMDNDGHHHY-ZMMVPWHFSA-N
XLogP-5.70
TPSA210.79 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.42
LogP ≤ 5-5.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol (CID 11590684) is (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol is OC[C@H]1NC[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol?
The InChIKey is HQNSJMDNDGHHHY-ZMMVPWHFSA-N. The full InChI is InChI=1S/C17H30FNO12/c18-1-7-9(23)10(24)12(26)16(28-7)31-15-8(4-21)29-17(13(27)11(15)25)30-14-5(3-20)19-2-6(14)22/h5-17,19-27H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol has a molecular weight of 459.42 g/mol, XLogP of -5.70, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-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-(fluoromethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11590684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).