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

C38H40F3NO6Si — CID 102223978

IUPACN-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[Si](O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40F3NO6Si/c1-37(2,3)49(28-20-12-6-13-21-28,29-22-14-7-15-23-29)48-35-31(42-36(43)38(39,40)41)33(44-24-26-16-8-4-9-17-26)32-30(46-35)25-45-34(47-32)27-18-10-5-11-19-27/h4-23,30-35H,24-25H2,1-3H3,(H,42,43)/t30-,31-,32-,33-,34?,35+/m1/s1
InChIKeyNYDUTRQFGNDEQB-YKSHBOSUSA-N
MW691.82 g/mol
LogP6.03
Rot. Bonds9

About N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-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-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 102223978) has the molecular formula C38H40F3NO6Si and a molecular weight of 691.82 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-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,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID102223978
Molecular FormulaC38H40F3NO6Si
Molecular Weight691.82 g/mol
Exact Mass691.26
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[Si](O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40F3NO6Si/c1-37(2,3)49(28-20-12-6-13-21-28,29-22-14-7-15-23-29)48-35-31(42-36(43)38(39,40)41)33(44-24-26-16-8-4-9-17-26)32-30(46-35)25-45-34(47-32)27-18-10-5-11-19-27/h4-23,30-35H,24-25H2,1-3H3,(H,42,43)/t30-,31-,32-,33-,34?,35+/m1/s1
InChIKeyNYDUTRQFGNDEQB-YKSHBOSUSA-N
XLogP6.03
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-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

alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730450
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
N-[2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 313289
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
N-(8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4678521
N-((4aR,6S,7R,8R,8aS)-6-(Benzyloxy)-8-hydroxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 2735220
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-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,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (CID 102223978) is N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-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,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-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,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is CC(C)(C)[Si](O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NYDUTRQFGNDEQB-YKSHBOSUSA-N. The full InChI is InChI=1S/C38H40F3NO6Si/c1-37(2,3)49(28-20-12-6-13-21-28,29-22-14-7-15-23-29)48-35-31(42-36(43)38(39,40)41)33(44-24-26-16-8-4-9-17-26)32-30(46-35)25-45-34(47-32)27-18-10-5-11-19-27/h4-23,30-35H,24-25H2,1-3H3,(H,42,43)/t30-,31-,32-,33-,34?,35+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-phenylmethoxy-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-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-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 691.82 g/mol, XLogP of 6.03, 9 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)-6-[tert-butyl(diphenyl)silyl]oxy-2-phenyl-8-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 102223978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).