N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C21H31NO6 — CID 18805129

IUPACN-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCCC(C)c1ccc(O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C21H31NO6/c1-6-12(2)14-7-9-15(10-8-14)26-20-17(22-13(3)23)18(24)19-16(27-20)11-25-21(4,5)28-19/h7-10,12,16-20,24H,6,11H2,1-5H3,(H,22,23)/t12?,16-,17-,18-,19-,20-/m1/s1
InChIKeyPSLWVVTWBIKPJU-WWJPLCTCSA-N
MW393.48 g/mol
LogP2.32
Rot. Bonds5

About N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 18805129) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID18805129
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCCC(C)c1ccc(O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C21H31NO6/c1-6-12(2)14-7-9-15(10-8-14)26-20-17(22-13(3)23)18(24)19-16(27-20)11-25-21(4,5)28-19/h7-10,12,16-20,24H,6,11H2,1-5H3,(H,22,23)/t12?,16-,17-,18-,19-,20-/m1/s1
InChIKeyPSLWVVTWBIKPJU-WWJPLCTCSA-N
XLogP2.32
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 18805129) is N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CCC(C)c1ccc(O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is PSLWVVTWBIKPJU-WWJPLCTCSA-N. The full InChI is InChI=1S/C21H31NO6/c1-6-12(2)14-7-9-15(10-8-14)26-20-17(22-13(3)23)18(24)19-16(27-20)11-25-21(4,5)28-19/h7-10,12,16-20,24H,6,11H2,1-5H3,(H,22,23)/t12?,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 393.48 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8R,8aS)-6-(4-butan-2-ylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 18805129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).