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

C18H28O6 — CID 10914771

About methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-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-(acetyloxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate (PubChem CID 10914771) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-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-(acetyloxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate
• PubChem CID: 10914771
• Molecular Formula: C18H28O6
• Molecular Weight: 340.42 g/mol
• Exact Mass: 340.19
• IUPAC Name: methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-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](COC(C)=O)O[C@]23C1
• InChI: InChI=1S/C18H28O6/c1-11(15(20)21-5)13-6-7-16(3)10-23-17(4)14(9-22-12(2)19)24-18(16,17)8-13/h11,13-14H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18+/m0/s1
• InChIKey: BSHBDBOOJXIMST-ILGLWPRSSA-N
• XLogP: 2.09
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.42
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-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-(acetyloxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate (CID 10914771) is methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-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-(acetyloxymethyl)-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-(acetyloxymethyl)-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](COC(C)=O)O[C@]23C1.

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

The InChIKey is BSHBDBOOJXIMST-ILGLWPRSSA-N. The full InChI is InChI=1S/C18H28O6/c1-11(15(20)21-5)13-6-7-16(3)10-23-17(4)14(9-22-12(2)19)24-18(16,17)8-13/h11,13-14H,6-10H2,1-5H3/t11-,13+,14+,16-,17+,18+/m0/s1.

What are the key properties of methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-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-(acetyloxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate has a molecular weight of 340.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2R,2aR,4aS,7R,8aR)-2-(acetyloxymethyl)-2a,4a-dimethyl-2,4,5,6,7,8-hexahydrooxeto[2,3-i][2]benzofuran-7-yl]propanoate is sourced from PubChem (CID 10914771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).