(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C14H18FNO5 — CID 101066652

IUPAC(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCC1OC[C@H]2O[C@@H](Nc3ccccc3F)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C14H18FNO5/c1-7-19-6-10-13(20-7)11(17)12(18)14(21-10)16-9-5-3-2-4-8(9)15/h2-5,7,10-14,16-18H,6H2,1H3/t7?,10-,11-,12-,13-,14-/m1/s1
InChIKeyJEQTUXYYFNIJCV-GIVSSIFGSA-N
MW299.30 g/mol
LogP0.45
Rot. Bonds2

About (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101066652) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID101066652
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCC1OC[C@H]2O[C@@H](Nc3ccccc3F)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C14H18FNO5/c1-7-19-6-10-13(20-7)11(17)12(18)14(21-10)16-9-5-3-2-4-8(9)15/h2-5,7,10-14,16-18H,6H2,1H3/t7?,10-,11-,12-,13-,14-/m1/s1
InChIKeyJEQTUXYYFNIJCV-GIVSSIFGSA-N
XLogP0.45
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127038199
(2R,3R,4S,5S)-2-anilinooxane-3,4,5-triol
CID 127038547
(2S,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127042599
N-D-Glucosylarylamine
CID 439919
N-(D-Glucopyranosyl)aniline
CID 71150159
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(3-methylanilino)oxane-3,5-diol
CID 155510720
(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155518319
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(4-methylanilino)oxane-3,5-diol
CID 155518448
(2R,3R,4R,5R,6R)-4-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155537041
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(3-methylanilino)oxane-3,5-diol
CID 155538998
(2R,3R,4R,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155549274
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(4-methylanilino)oxane-3,5-diol
CID 155554378

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101066652) is (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CC1OC[C@H]2O[C@@H](Nc3ccccc3F)[C@H](O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is JEQTUXYYFNIJCV-GIVSSIFGSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-7-19-6-10-13(20-7)11(17)12(18)14(21-10)16-9-5-3-2-4-8(9)15/h2-5,7,10-14,16-18H,6H2,1H3/t7?,10-,11-,12-,13-,14-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 299.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101066652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).