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

C19H20ClNO7 — CID 42228290

IUPACN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O
InChIInChI=1S/C19H20ClNO7/c1-10(22)21-15-16(23)17-14(9-25-18(28-17)13-7-4-8-24-13)27-19(15)26-12-6-3-2-5-11(12)20/h2-8,14-19,23H,9H2,1H3,(H,21,22)/t14-,15-,16+,17+,18-,19-/m0/s1
InChIKeyIOTAOIMWBQMEAL-YCOHNSLCSA-N
MW409.82 g/mol
LogP2.02
Rot. Bonds4

About 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

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 (PubChem CID 42228290) has the molecular formula C19H20ClNO7 and a molecular weight of 409.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID42228290
Molecular FormulaC19H20ClNO7
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O
InChIInChI=1S/C19H20ClNO7/c1-10(22)21-15-16(23)17-14(9-25-18(28-17)13-7-4-8-24-13)27-19(15)26-12-6-3-2-5-11(12)20/h2-8,14-19,23H,9H2,1H3,(H,21,22)/t14-,15-,16+,17+,18-,19-/m0/s1
InChIKeyIOTAOIMWBQMEAL-YCOHNSLCSA-N
XLogP2.02
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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,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,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
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-[(2S,4aR,6S,7S,8R,8aS)-6-(2,4-dichlorophenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124833394
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-(2-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11892629
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
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-[(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
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
methyl 2-[[7-acetamido-8-hydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]benzoate
CID 4965571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1[C@@H](Oc2ccccc2Cl)O[C@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is IOTAOIMWBQMEAL-YCOHNSLCSA-N. The full InChI is InChI=1S/C19H20ClNO7/c1-10(22)21-15-16(23)17-14(9-25-18(28-17)13-7-4-8-24-13)27-19(15)26-12-6-3-2-5-11(12)20/h2-8,14-19,23H,9H2,1H3,(H,21,22)/t14-,15-,16+,17+,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.82 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42228290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).