(3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol

C16H22FNO4 — CID 70673966

IUPAC(3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol
SMILESCC1(O)C[C@@H]2[C@H](O1)[C@H](O)[C@H](O)CN2CCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-16(21)8-12-15(22-16)14(20)13(19)9-18(12)7-6-10-2-4-11(17)5-3-10/h2-5,12-15,19-21H,6-9H2,1H3/t12-,13-,14-,15+,16?/m1/s1
InChIKeyNCUKFRFVJUHWFG-YFVFXCHESA-N
MW311.35 g/mol
LogP0.27
Rot. Bonds3

About (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol

(3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol (PubChem CID 70673966) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol.

Molecular Properties

Compound Name(3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol
PubChem CID70673966
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol
SMILESCC1(O)C[C@@H]2[C@H](O1)[C@H](O)[C@H](O)CN2CCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-16(21)8-12-15(22-16)14(20)13(19)9-18(12)7-6-10-2-4-11(17)5-3-10/h2-5,12-15,19-21H,6-9H2,1H3/t12-,13-,14-,15+,16?/m1/s1
InChIKeyNCUKFRFVJUHWFG-YFVFXCHESA-N
XLogP0.27
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol with MolForge

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Related Compounds

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CID 60145834
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(3S,6R)-1-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039363
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(2R,3R,4R,5S)-1-[2-(3-fluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039440
(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039442
(2R,3R,4R,5S)-1-[2-(2,6-difluorophenyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039512
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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
The IUPAC name of (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol (CID 70673966) is (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol.
What is the SMILES notation for (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
The canonical SMILES for (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol is CC1(O)C[C@@H]2[C@H](O1)[C@H](O)[C@H](O)CN2CCc1ccc(F)cc1.
What is the InChIKey of (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
The InChIKey is NCUKFRFVJUHWFG-YFVFXCHESA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(21)8-12-15(22-16)14(20)13(19)9-18(12)7-6-10-2-4-11(17)5-3-10/h2-5,12-15,19-21H,6-9H2,1H3/t12-,13-,14-,15+,16?/m1/s1.
What are the key properties of (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
(3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol has a molecular weight of 311.35 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7R,7aS)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol is sourced from PubChem (CID 70673966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).