3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide

C121H185BrFIN2O20Si3Zn — CID 161055910

About 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide

3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide (PubChem CID 161055910) has the molecular formula C121H185BrFIN2O20Si3Zn and a molecular weight of 2363.26 g/mol. Its IUPAC name is 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide.

Molecular Properties

• Compound Name: 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide
• PubChem CID: 161055910
• Molecular Formula: C121H185BrFIN2O20Si3Zn
• Molecular Weight: 2363.26 g/mol
• Exact Mass: 2359.03
• IUPAC Name: 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide
• SMILES: C.C.CC(=O)/C=C(\N)[C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.CC(=O)CBr.CC(=O)[C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.F.I.OC1CCCO1.[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.[Zn]
• InChI: InChI=1S/C39H57NO6Si.C37H54O6Si.C36H51NO5Si.C4H8O2.C3H5BrO.2CH4.FH.HI.Zn/c1-28(34(40)25-29(2)41)24-30-21-22-35-39(46-30,26-31(45-35)16-15-23-43-36(42)37(3,4)5)27-44-47(38(6,7)8,32-17-11-9-12-18-32)33-19-13-10-14-20-33;1-27(28(2)38)24-29-21-22-33-37(43-29,25-30(42-33)16-15-23-40-34(39)35(3,4)5)26-41-44(36(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32;1-27(37-8)24-28-21-22-32-36(42-28,25-29(41-32)16-15-23-39-33(38)34(2,3)4)26-40-43(35(5,6)7,30-17-11-9-12-18-30)31-19-13-10-14-20-31;5-4-2-1-3-6-4;1-3(5)2-4;;;;;/h9-14,17-20,25,28,30-31,35H,15-16,21-24,26-27,40H2,1-8H3;9-14,17-20,27,29-30,33H,15-16,21-26H2,1-8H3;9-14,17-20,27-29,32H,15-16,21-26H2,1-7H3;4-5H,1-3H2;2H2,1H3;2*1H4;2*1H;/b34-25-;;;;;;;;;/t28-,30?,31+,35+,39-;27-,29?,30+,33+,37-;27-,28?,29+,32+,36-;;;;;;;/m111......./s1
• InChIKey: ILCKBLJRDPLENS-HCMMZXGBSA-N
• XLogP: 22.92
• TPSA: 273.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2363.26
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide?

The IUPAC name of 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide (CID 161055910) is 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide.

What is the SMILES notation for 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide?

The canonical SMILES for 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide is C.C.CC(=O)/C=C(\N)[C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.CC(=O)CBr.CC(=O)[C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.F.I.OC1CCCO1.[C-]#[N+][C@H](C)CC1CC[C@@H]2O[C@@H](CCCOC(=O)C(C)(C)C)C[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.[Zn].

What is the InChIKey of 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide?

The InChIKey is ILCKBLJRDPLENS-HCMMZXGBSA-N. The full InChI is InChI=1S/C39H57NO6Si.C37H54O6Si.C36H51NO5Si.C4H8O2.C3H5BrO.2CH4.FH.HI.Zn/c1-28(34(40)25-29(2)41)24-30-21-22-35-39(46-30,26-31(45-35)16-15-23-43-36(42)37(3,4)5)27-44-47(38(6,7)8,32-17-11-9-12-18-32)33-19-13-10-14-20-33;1-27(28(2)38)24-29-21-22-33-37(43-29,25-30(42-33)16-15-23-40-34(39)35(3,4)5)26-41-44(36(6,7)8,31-17-11-9-12-18-31)32-19-13-10-14-20-32;1-27(37-8)24-28-21-22-32-36(42-28,25-29(41-32)16-15-23-39-33(38)34(2,3)4)26-40-43(35(5,6)7,30-17-11-9-12-18-30)31-19-13-10-14-20-31;5-4-2-1-3-6-4;1-3(5)2-4;;;;;/h9-14,17-20,25,28,30-31,35H,15-16,21-24,26-27,40H2,1-8H3;9-14,17-20,27,29-30,33H,15-16,21-26H2,1-8H3;9-14,17-20,27-29,32H,15-16,21-26H2,1-7H3;4-5H,1-3H2;2H2,1H3;2*1H4;2*1H;/b34-25-;;;;;;;;;/t28-,30?,31+,35+,39-;27-,29?,30+,33+,37-;27-,28?,29+,32+,36-;;;;;;;/m111......./s1.

What are the key properties of 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide?

3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide has a molecular weight of 2363.26 g/mol, XLogP of 22.92, 37 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2R)-2-methyl-3-oxobutyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;3-[(2S,3aR,7aS)-5-[(Z,2R)-3-amino-2-methyl-5-oxohex-3-enyl]-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate;1-bromopropan-2-one;methane;oxolan-2-ol;zinc;hydrofluoride;hydroiodide is sourced from PubChem (CID 161055910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).