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

C22H25NO7 — CID 7263539

IUPACN-[(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
SMILESCOc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-6-4-3-5-7-14)29-22(18)28-16-10-8-15(26-2)9-11-16/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeySDSYBZDALLFMBU-YGBDOONVSA-N
MW415.44 g/mol
LogP1.78
Rot. Bonds5

About 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

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 (PubChem CID 7263539) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID7263539
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC NameN-[(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
SMILESCOc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-6-4-3-5-7-14)29-22(18)28-16-10-8-15(26-2)9-11-16/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20+,21+,22-/m1/s1
InChIKeySDSYBZDALLFMBU-YGBDOONVSA-N
XLogP1.78
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 15298784
N-[(6R,8aR)-8-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 163285644
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[8-hydroxy-6-(3-methylphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4912950
N-[(2S,4aS,6S,7R,8S,8aR)-6-[4-[(2S)-butan-2-yl]phenoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51476642
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
N-[(2S,4aR,6S,7R,8S,8aR)-6-[4-[(2S)-butan-2-yl]phenoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124727937
N-[6-(4-butan-2-ylphenoxy)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 4912951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of 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?
The InChIKey is SDSYBZDALLFMBU-YGBDOONVSA-N. The full InChI is InChI=1S/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-6-4-3-5-7-14)29-22(18)28-16-10-8-15(26-2)9-11-16/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 415.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7263539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).