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

C28H26F3NO5S — CID 102223968

IUPACN-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H26F3NO5S/c29-28(30,31)27(33)32-22-24(34-16-18-10-4-1-5-11-18)23-21(36-26(22)38-20-14-8-3-9-15-20)17-35-25(37-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2,(H,32,33)/t21-,22-,23-,24-,25?,26+/m1/s1
InChIKeyDOTCARYHXFYLHZ-FTEXIELVSA-N
MW545.58 g/mol
LogP5.25
Rot. Bonds7

About N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 102223968) has the molecular formula C28H26F3NO5S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID102223968
Molecular FormulaC28H26F3NO5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H26F3NO5S/c29-28(30,31)27(33)32-22-24(34-16-18-10-4-1-5-11-18)23-21(36-26(22)38-20-14-8-3-9-15-20)17-35-25(37-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2,(H,32,33)/t21-,22-,23-,24-,25?,26+/m1/s1
InChIKeyDOTCARYHXFYLHZ-FTEXIELVSA-N
XLogP5.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,3S,4R)-1-(1,3-dithian-2-yl)-4-[(2R)-oxiran-2-yl]-2,3,4-tris(phenylmethoxy)butyl]-2,2,2-trifluoroacetamide
CID 23642965
N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14560981
molecular hydrogen;3,3,3-trifluoro-N-[(2S,3R,4R,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 144963315
(4aR,6S,7R,8R,8aR)-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 169955596
(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 10600096
(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 11798243
[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
CID 51039937
N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 138982648
N-[(6R,8aS)-2-phenyl-8-phenylmethoxy-6-[(E)-prop-1-enyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 138982649
N-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 139261185
N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146164298
methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 162412362

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (CID 102223968) is N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1Sc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is DOTCARYHXFYLHZ-FTEXIELVSA-N. The full InChI is InChI=1S/C28H26F3NO5S/c29-28(30,31)27(33)32-22-24(34-16-18-10-4-1-5-11-18)23-21(36-26(22)38-20-14-8-3-9-15-20)17-35-25(37-23)19-12-6-2-7-13-19/h1-15,21-26H,16-17H2,(H,32,33)/t21-,22-,23-,24-,25?,26+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-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)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 545.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 102223968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).