[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate

C50H64Cl3NO15Si — CID 131632956

IUPAC[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
SMILESC=CCOC(=O)O[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C50H64Cl3NO15Si/c1-9-25-59-48(57)68-43-42(60-27-34-21-15-11-16-22-34)40-37(29-61-44(66-40)35-23-17-12-18-24-35)65-46(43)67-39-36(28-58-26-33-19-13-10-14-20-33)64-45(69-70(7,8)49(5,6)31(2)3)38(41(39)63-32(4)55)54-47(56)62-30-50(51,52)53/h9-24,31,36-46H,1,25-30H2,2-8H3,(H,54,56)/t36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+/m1/s1
InChIKeyDGCUSMIPLKVYLM-KRFXJTOASA-N
MW1053.50 g/mol
LogP9.50
Rot. Bonds20

About [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate (PubChem CID 131632956) has the molecular formula C50H64Cl3NO15Si and a molecular weight of 1053.50 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
PubChem CID131632956
Molecular FormulaC50H64Cl3NO15Si
Molecular Weight1053.50 g/mol
Exact Mass1051.31
IUPAC Name[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
SMILESC=CCOC(=O)O[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C50H64Cl3NO15Si/c1-9-25-59-48(57)68-43-42(60-27-34-21-15-11-16-22-34)40-37(29-61-44(66-40)35-23-17-12-18-24-35)65-46(43)67-39-36(28-58-26-33-19-13-10-14-20-33)64-45(69-70(7,8)49(5,6)31(2)3)38(41(39)63-32(4)55)54-47(56)62-30-50(51,52)53/h9-24,31,36-46H,1,25-30H2,2-8H3,(H,54,56)/t36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+/m1/s1
InChIKeyDGCUSMIPLKVYLM-KRFXJTOASA-N
XLogP9.50
TPSA174.00 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.50
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate (CID 131632956) is [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate is C=CCOC(=O)O[C@H]1[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@@H]2COCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
The InChIKey is DGCUSMIPLKVYLM-KRFXJTOASA-N. The full InChI is InChI=1S/C50H64Cl3NO15Si/c1-9-25-59-48(57)68-43-42(60-27-34-21-15-11-16-22-34)40-37(29-61-44(66-40)35-23-17-12-18-24-35)65-46(43)67-39-36(28-58-26-33-19-13-10-14-20-33)64-45(69-70(7,8)49(5,6)31(2)3)38(41(39)63-32(4)55)54-47(56)62-30-50(51,52)53/h9-24,31,36-46H,1,25-30H2,2-8H3,(H,54,56)/t36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate has a molecular weight of 1053.50 g/mol, XLogP of 9.50, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8S,8aR)-2-phenyl-8-phenylmethoxy-7-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate is sourced from PubChem (CID 131632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).