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

C13H18F3NO6 — CID 59900164

IUPACN-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESC=CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO6/c1-4-20-10-7(17-11(19)13(14,15)16)8(18)9-6(22-10)5-21-12(2,3)23-9/h4,6-10,18H,1,5H2,2-3H3,(H,17,19)/t6-,7-,8-,9-,10+/m1/s1
InChIKeyKBQWESZKLQOAEN-IGORNWKESA-N
MW341.28 g/mol
LogP0.43
Rot. Bonds3

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

N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 59900164) has the molecular formula C13H18F3NO6 and a molecular weight of 341.28 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID59900164
Molecular FormulaC13H18F3NO6
Molecular Weight341.28 g/mol
Exact Mass341.11
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESC=CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO6/c1-4-20-10-7(17-11(19)13(14,15)16)8(18)9-6(22-10)5-21-12(2,3)23-9/h4,6-10,18H,1,5H2,2-3H3,(H,17,19)/t6-,7-,8-,9-,10+/m1/s1
InChIKeyKBQWESZKLQOAEN-IGORNWKESA-N
XLogP0.43
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Related Compounds

2,2,2-trifluoro-N-(8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 5076810
N-[(6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;undecane
CID 91305899
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 25258996
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7336741
sodium;N-[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-8-nonoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide;decyl methanesulfonate;hydride
CID 158790086
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
CID 22809687
N-[(4aR,6S,8R,8aS)-8-[(3R)-3-methoxydecoxy]-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 59080405
N-[(4aR,6S,7S,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124727889
N-[(4aS,6S,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-(4-methylphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164154
N-[(4aS,6R,7S,8S,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 42560137
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7164162
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11887442

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (CID 59900164) is N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is C=CO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](O)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KBQWESZKLQOAEN-IGORNWKESA-N. The full InChI is InChI=1S/C13H18F3NO6/c1-4-20-10-7(17-11(19)13(14,15)16)8(18)9-6(22-10)5-21-12(2,3)23-9/h4,6-10,18H,1,5H2,2-3H3,(H,17,19)/t6-,7-,8-,9-,10+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
N-[(4aR,6S,7R,8R,8aS)-6-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 341.28 g/mol, XLogP of 0.43, 3 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-ethenoxy-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59900164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).