N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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

C28H36F3NO6Si — CID 102223976

IUPACN-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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](C)(C)O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C28H36F3NO6Si/c1-27(2,3)39(4,5)38-25-21(32-26(33)28(29,30)31)23(34-16-18-12-8-6-9-13-18)22-20(36-25)17-35-24(37-22)19-14-10-7-11-15-19/h6-15,20-25H,16-17H2,1-5H3,(H,32,33)/t20-,21-,22-,23-,24?,25+/m1/s1
InChIKeyMOLPWKBSOXUJJL-WYXLOIEBSA-N
MW567.68 g/mol
LogP5.48
Rot. Bonds7

About N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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(dimethyl)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 102223976) has the molecular formula C28H36F3NO6Si and a molecular weight of 567.68 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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(dimethyl)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 CID102223976
Molecular FormulaC28H36F3NO6Si
Molecular Weight567.68 g/mol
Exact Mass567.23
IUPAC NameN-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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](C)(C)O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C28H36F3NO6Si/c1-27(2,3)39(4,5)38-25-21(32-26(33)28(29,30)31)23(34-16-18-12-8-6-9-13-18)22-20(36-25)17-35-24(37-22)19-14-10-7-11-15-19/h6-15,20-25H,16-17H2,1-5H3,(H,32,33)/t20-,21-,22-,23-,24?,25+/m1/s1
InChIKeyMOLPWKBSOXUJJL-WYXLOIEBSA-N
XLogP5.48
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 55.48
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(dimethyl)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

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
2-Acetamido-4,6-o-benzylidene-2-deoxy-D-glucopyranose
CID 15612534
N-[(4,12-diphenyl-5,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,6]tridec-3-en-7-yl)methyl]acetamide
CID 389365
beta-D-Glucopyranoside, 2-propenyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-
CID 13968148
Mls002693953
CID 253121
Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-D-galactopyranoside
CID 314465
Methyl 2-((7-acetamido-6-(benzyloxy)-2,2-dimethylhexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy)propanoate
CID 4912949
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
benzyl 2-acetamido-2-deoxy-3-O-(2-O-methyl-beta-galactosyl)-beta-glucopyranoside
CID 3035538
benzyl 2-acetamido-6-O-(2-acetamido-2,4-dideoxy-4-fluoroglucopyranosyl)-2-deoxygalactopyranoside
CID 3081643
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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(dimethyl)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 102223976) is N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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(dimethyl)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(dimethyl)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](C)(C)O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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 MOLPWKBSOXUJJL-WYXLOIEBSA-N. The full InChI is InChI=1S/C28H36F3NO6Si/c1-27(2,3)39(4,5)38-25-21(32-26(33)28(29,30)31)23(34-16-18-12-8-6-9-13-18)22-20(36-25)17-35-24(37-22)19-14-10-7-11-15-19/h6-15,20-25H,16-17H2,1-5H3,(H,32,33)/t20-,21-,22-,23-,24?,25+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aS)-6-[tert-butyl(dimethyl)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(dimethyl)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 567.68 g/mol, XLogP of 5.48, 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)-6-[tert-butyl(dimethyl)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 102223976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).