N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C21H23NO8 — CID 124897863

IUPACN-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O
InChIInChI=1S/C21H23NO8/c1-11(23)13-5-7-14(8-6-13)28-21-17(22-12(2)24)18(25)19-16(29-21)10-27-20(30-19)15-4-3-9-26-15/h3-9,16-21,25H,10H2,1-2H3,(H,22,24)/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyNLFBZPXTFIBIDP-SJFWLOONSA-N
MW417.41 g/mol
LogP1.57
Rot. Bonds5

About N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 124897863) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID124897863
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC NameN-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O
InChIInChI=1S/C21H23NO8/c1-11(23)13-5-7-14(8-6-13)28-21-17(22-12(2)24)18(25)19-16(29-21)10-27-20(30-19)15-4-3-9-26-15/h3-9,16-21,25H,10H2,1-2H3,(H,22,24)/t16-,17+,18+,19+,20+,21-/m1/s1
InChIKeyNLFBZPXTFIBIDP-SJFWLOONSA-N
XLogP1.57
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Related Compounds

N-[(2S,4aR,6S,7S,8S,8aR)-2-(furan-2-yl)-8-hydroxy-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124897822
N-[2-(furan-2-yl)-8-hydroxy-6-naphthalen-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4629810
N-[(2S,4aR,6R,7R,8S,8aR)-2-(furan-2-yl)-8-hydroxy-6-(2-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11887416
N-[(2S,4aS,6R,7S,8R,8aS)-6-(2-chlorophenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 42228290
N-[2-(furan-2-yl)-8-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4967454
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413
N-[(2S,4aR,6S,7S,8S,8aR)-8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7223160
2-(furan-2-yl)-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 4629454
N-[(2S,4aR,6S,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7263539
N-[2-(furan-2-yl)-8-hydroxy-6-[2-[(E)-3-phenylprop-2-enoyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 18888066
N-[2-(furan-2-yl)-8-hydroxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 18888062
6-(4-chlorophenoxy)-2-(furan-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 4629460

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 124897863) is N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)=O)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O.
What is the InChIKey of N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is NLFBZPXTFIBIDP-SJFWLOONSA-N. The full InChI is InChI=1S/C21H23NO8/c1-11(23)13-5-7-14(8-6-13)28-21-17(22-12(2)24)18(25)19-16(29-21)10-27-20(30-19)15-4-3-9-26-15/h3-9,16-21,25H,10H2,1-2H3,(H,22,24)/t16-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 417.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,6S,7S,8S,8aR)-6-(4-acetylphenoxy)-2-(furan-2-yl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 124897863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).