methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

C27H49NO9Si — CID 24767490

About methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate

methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (PubChem CID 24767490) has the molecular formula C27H49NO9Si and a molecular weight of 559.77 g/mol. Its IUPAC name is methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
• PubChem CID: 24767490
• Molecular Formula: C27H49NO9Si
• Molecular Weight: 559.77 g/mol
• Exact Mass: 559.32
• IUPAC Name: methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
• SMILES: COC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H](OC(=O)C(C)(C)C)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C27H49NO9Si/c1-24(2,3)21(29)35-18-15-33-17-14-27(22(30)32-11,16-34-38(12,13)26(7,8)9)36-20(17)19(18)28(10)23(31)37-25(4,5)6/h17-20H,14-16H2,1-13H3/t17-,18+,19-,20+,27+/m1/s1
• InChIKey: KUZCXWKBHOLVIZ-ATMXFJDASA-N
• XLogP: 4.30
• TPSA: 109.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.77
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?

The IUPAC name of methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate (CID 24767490) is methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate.

What is the SMILES notation for methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?

The canonical SMILES for methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is COC(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@H](OC(=O)C(C)(C)C)[C@@H](N(C)C(=O)OC(C)(C)C)[C@H]2O1.

What is the InChIKey of methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?

The InChIKey is KUZCXWKBHOLVIZ-ATMXFJDASA-N. The full InChI is InChI=1S/C27H49NO9Si/c1-24(2,3)21(29)35-18-15-33-17-14-27(22(30)32-11,16-34-38(12,13)26(7,8)9)36-20(17)19(18)28(10)23(31)37-25(4,5)6/h17-20H,14-16H2,1-13H3/t17-,18+,19-,20+,27+/m1/s1.

What are the key properties of methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate?

methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate has a molecular weight of 559.77 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3aR,6R,7R,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2,2-dimethylpropanoyloxy)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate is sourced from PubChem (CID 24767490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).