methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

C27H46O5Si — CID 101237006

About methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate

methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (PubChem CID 101237006) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
• PubChem CID: 101237006
• Molecular Formula: C27H46O5Si
• Molecular Weight: 478.75 g/mol
• Exact Mass: 478.31
• IUPAC Name: methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
• SMILES: CCO[C@H]1C[C@@H]2C3=C(CC[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@@H](C)[C@H]2[C@H](C(=O)OC)[C@@H]3O1
• InChI: InChI=1S/C27H46O5Si/c1-9-30-21-15-19-20(32-33(7,8)27(3,4)5)14-13-18-17-12-10-11-16(2)22(17)24(26(28)29-6)25(31-21)23(18)19/h16-17,19-22,24-25H,9-15H2,1-8H3/t16-,17+,19+,20-,21-,22-,24+,25-/m1/s1
• InChIKey: ABZVPBRSPPIVFX-DBOLLOCUSA-N
• XLogP: 6.09
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.75
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?

The IUPAC name of methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate (CID 101237006) is methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate.

What is the SMILES notation for methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?

The canonical SMILES for methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is CCO[C@H]1C[C@@H]2C3=C(CC[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]2CCC[C@@H](C)[C@H]2[C@H](C(=O)OC)[C@@H]3O1.

What is the InChIKey of methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?

The InChIKey is ABZVPBRSPPIVFX-DBOLLOCUSA-N. The full InChI is InChI=1S/C27H46O5Si/c1-9-30-21-15-19-20(32-33(7,8)27(3,4)5)14-13-18-17-12-10-11-16(2)22(17)24(26(28)29-6)25(31-21)23(18)19/h16-17,19-22,24-25H,9-15H2,1-8H3/t16-,17+,19+,20-,21-,22-,24+,25-/m1/s1.

What are the key properties of methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate?

methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate has a molecular weight of 478.75 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,6R,7R,8S,9S,11R,13R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-11-ethoxy-6-methyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate is sourced from PubChem (CID 101237006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).