N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide

C22H22F3NO6 — CID 175533594

IUPACN-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]1O)C(F)(F)F
InChIInChI=1S/C22H22F3NO6/c23-22(24,25)21(28)26-16-17(27)18-15(12-30-19(32-18)14-9-5-2-6-10-14)31-20(16)29-11-13-7-3-1-4-8-13/h1-10,15-20,27H,11-12H2,(H,26,28)/t15-,16-,17-,18+,19?,20-/m1/s1
InChIKeyCDEKZVXOEDVJFD-UMIGRBLXSA-N
MW453.41 g/mol
LogP2.45
Rot. Bonds5

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

N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 175533594) has the molecular formula C22H22F3NO6 and a molecular weight of 453.41 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID175533594
Molecular FormulaC22H22F3NO6
Molecular Weight453.41 g/mol
Exact Mass453.14
IUPAC NameN-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]1O)C(F)(F)F
InChIInChI=1S/C22H22F3NO6/c23-22(24,25)21(28)26-16-17(27)18-15(12-30-19(32-18)14-9-5-2-6-10-14)31-20(16)29-11-13-7-3-1-4-8-13/h1-10,15-20,27H,11-12H2,(H,26,28)/t15-,16-,17-,18+,19?,20-/m1/s1
InChIKeyCDEKZVXOEDVJFD-UMIGRBLXSA-N
XLogP2.45
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-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

N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
prop-2-enyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 166759299
(E)-N-[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-phenylprop-2-enamide
CID 101164891
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
CID 22802646
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]dodecanamide
CID 22802643
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-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101116672

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-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,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (CID 175533594) is N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-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,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-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,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]1O)C(F)(F)F.
What is the InChIKey of N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CDEKZVXOEDVJFD-UMIGRBLXSA-N. The full InChI is InChI=1S/C22H22F3NO6/c23-22(24,25)21(28)26-16-17(27)18-15(12-30-19(32-18)14-9-5-2-6-10-14)31-20(16)29-11-13-7-3-1-4-8-13/h1-10,15-20,27H,11-12H2,(H,26,28)/t15-,16-,17-,18+,19?,20-/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 453.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 175533594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).