[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate

C46H45Cl3F3N5O12 — CID 131632960

IUPAC[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](COCc2ccccc2)OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C46H45Cl3F3N5O12/c1-27(58)64-39-34(55-44(59)63-26-45(47,48)49)41(69-43(46(50,51)52)54-31-20-12-5-13-21-31)65-32(24-60-22-28-14-6-2-7-15-28)37(39)68-42-35(56-57-53)38(61-23-29-16-8-3-9-17-29)36-33(66-42)25-62-40(67-36)30-18-10-4-11-19-30/h2-21,32-42H,22-26H2,1H3,(H,55,59)/b54-43+/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41?,42+/m1/s1
InChIKeyOJLDEDTXLISIGQ-PUKZXQFESA-N
MW1023.24 g/mol
LogP9.12
Rot. Bonds16

About [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate

[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate (PubChem CID 131632960) has the molecular formula C46H45Cl3F3N5O12 and a molecular weight of 1023.24 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
PubChem CID131632960
Molecular FormulaC46H45Cl3F3N5O12
Molecular Weight1023.24 g/mol
Exact Mass1021.21
IUPAC Name[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](COCc2ccccc2)OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C46H45Cl3F3N5O12/c1-27(58)64-39-34(55-44(59)63-26-45(47,48)49)41(69-43(46(50,51)52)54-31-20-12-5-13-21-31)65-32(24-60-22-28-14-6-2-7-15-28)37(39)68-42-35(56-57-53)38(61-23-29-16-8-3-9-17-29)36-33(66-42)25-62-40(67-36)30-18-10-4-11-19-30/h2-21,32-42H,22-26H2,1H3,(H,55,59)/b54-43+/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41?,42+/m1/s1
InChIKeyOJLDEDTXLISIGQ-PUKZXQFESA-N
XLogP9.12
TPSA199.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.24
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate 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

[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11389239
methyl 2-[[(8R,8aR)-6-[(3R,4R)-4-acetyloxy-5-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58654849
ethyl (2R)-2-[(2R,3S,4R,5R,6S)-3-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxypropanoate
CID 102233178
methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 11297911
[(6S,7R,8aS)-2-phenyl-8-phenylmethoxy-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 91261038
(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 54576381
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15606027
2,2,2-trichloroethyl N-[(6S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135017387
[(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10964320
[(2R,3S,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate
CID 101497618
[3-[(7-acetyloxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxyoxan-2-yl]methyl 4-oxopentanoate
CID 134998357
[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate (CID 131632960) is [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](COCc2ccccc2)OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The InChIKey is OJLDEDTXLISIGQ-PUKZXQFESA-N. The full InChI is InChI=1S/C46H45Cl3F3N5O12/c1-27(58)64-39-34(55-44(59)63-26-45(47,48)49)41(69-43(46(50,51)52)54-31-20-12-5-13-21-31)65-32(24-60-22-28-14-6-2-7-15-28)37(39)68-42-35(56-57-53)38(61-23-29-16-8-3-9-17-29)36-33(66-42)25-62-40(67-36)30-18-10-4-11-19-30/h2-21,32-42H,22-26H2,1H3,(H,55,59)/b54-43+/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41?,42+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate has a molecular weight of 1023.24 g/mol, XLogP of 9.12, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate is sourced from PubChem (CID 131632960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).