3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile

C20H19NO5 — CID 166449629

IUPAC3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)c1
InChIInChI=1S/C20H19NO5/c21-10-12-5-4-8-14(9-12)18-16(22)17(23)19-15(25-18)11-24-20(26-19)13-6-2-1-3-7-13/h1-9,15-20,22-23H,11H2/t15-,16-,17-,18?,19-,20?/m1/s1
InChIKeyNDTOKSROJMIBRJ-CPBNEPLPSA-N
MW353.37 g/mol
LogP1.83
Rot. Bonds2

About 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile

3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile (PubChem CID 166449629) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile
PubChem CID166449629
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)c1
InChIInChI=1S/C20H19NO5/c21-10-12-5-4-8-14(9-12)18-16(22)17(23)19-15(25-18)11-24-20(26-19)13-6-2-1-3-7-13/h1-9,15-20,22-23H,11H2/t15-,16-,17-,18?,19-,20?/m1/s1
InChIKeyNDTOKSROJMIBRJ-CPBNEPLPSA-N
XLogP1.83
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile?
The IUPAC name of 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile (CID 166449629) is 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile.
What is the SMILES notation for 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile?
The canonical SMILES for 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile is N#Cc1cccc(C2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)c1.
What is the InChIKey of 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile?
The InChIKey is NDTOKSROJMIBRJ-CPBNEPLPSA-N. The full InChI is InChI=1S/C20H19NO5/c21-10-12-5-4-8-14(9-12)18-16(22)17(23)19-15(25-18)11-24-20(26-19)13-6-2-1-3-7-13/h1-9,15-20,22-23H,11H2/t15-,16-,17-,18?,19-,20?/m1/s1.
What are the key properties of 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile?
3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile has a molecular weight of 353.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]benzonitrile is sourced from PubChem (CID 166449629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).