methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate

C16H26O5 — CID 11808660

About methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate

methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate (PubChem CID 11808660) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate
• PubChem CID: 11808660
• Molecular Formula: C16H26O5
• Molecular Weight: 298.38 g/mol
• Exact Mass: 298.18
• IUPAC Name: methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate
• SMILES: COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)[C@@H](CO)O[C@]23C1
• InChI: InChI=1S/C16H26O5/c1-10(13(18)19-4)11-5-6-14(2)9-20-15(3)12(8-17)21-16(14,15)7-11/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,14-,15+,16+/m0/s1
• InChIKey: TUSZRJKXQBLMCF-FDXKKBNASA-N
• XLogP: 1.52
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.38
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate (CID 11808660) is methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)[C@@H](CO)O[C@]23C1.

What is the InChIKey of methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate?

The InChIKey is TUSZRJKXQBLMCF-FDXKKBNASA-N. The full InChI is InChI=1S/C16H26O5/c1-10(13(18)19-4)11-5-6-14(2)9-20-15(3)12(8-17)21-16(14,15)7-11/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,14-,15+,16+/m0/s1.

What are the key properties of methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate?

methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate has a molecular weight of 298.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(hydroxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate is sourced from PubChem (CID 11808660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).