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

C16H22FNO5 — CID 101177302

IUPAC(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OC[C@H]2O[C@@H](Nc3ccccc3F)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C16H22FNO5/c1-2-5-12-21-8-11-15(23-12)13(19)14(20)16(22-11)18-10-7-4-3-6-9(10)17/h3-4,6-7,11-16,18-20H,2,5,8H2,1H3/t11-,12?,13-,14-,15-,16-/m1/s1
InChIKeyPHYSAJVNXZQSOM-WLTSVKJSSA-N
MW327.35 g/mol
LogP1.23
Rot. Bonds4

About (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101177302) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID101177302
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name(4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCC1OC[C@H]2O[C@@H](Nc3ccccc3F)[C@H](O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C16H22FNO5/c1-2-5-12-21-8-11-15(23-12)13(19)14(20)16(22-11)18-10-7-4-3-6-9(10)17/h3-4,6-7,11-16,18-20H,2,5,8H2,1H3/t11-,12?,13-,14-,15-,16-/m1/s1
InChIKeyPHYSAJVNXZQSOM-WLTSVKJSSA-N
XLogP1.23
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-D-Glucosylarylamine
CID 439919
N-(D-Glucopyranosyl)aniline
CID 71150159
(2R,3R,4S,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155518319
(2R,3R,4R,5R,6R)-4-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155537041
(2R,3R,4R,5R,6R)-4-(3,4-difluoroanilino)-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155549274
(2R,3R,4S,5R,6R)-4-anilino-2-(hydroxymethyl)-6-methoxyoxane-3,5-diol
CID 155554894
N-p-Fluorophenyl-D-glucosylamine-
CID 171384019
N-(4-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061044
N-(3-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061045
N-(2-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061046
(2S)-2-methyl-6-[3-[[(6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]amino]anilino]tetrahydropyran-3,4,5-triol
CID 86579592
(2R,3S,4S,5S,6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 40470385

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101177302) is (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-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-propyl-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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCC1OC[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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is PHYSAJVNXZQSOM-WLTSVKJSSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-2-5-12-21-8-11-15(23-12)13(19)14(20)16(22-11)18-10-7-4-3-6-9(10)17/h3-4,6-7,11-16,18-20H,2,5,8H2,1H3/t11-,12?,13-,14-,15-,16-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aS)-6-(2-fluoroanilino)-2-propyl-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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 327.35 g/mol, XLogP of 1.23, 4 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-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101177302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).