methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H32O5 — CID 67951033

About methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 67951033) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 67951033
• Molecular Formula: C27H32O5
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.22
• IUPAC Name: methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(C5OCCCC5(C)C)cccc43)ccc21
• InChI: InChI=1S/C27H32O5/c1-27(2)12-5-13-30-26(27)22-7-4-6-21-20(22)10-11-23(21)32-18-8-9-19-17(14-25(28)29-3)16-31-24(19)15-18/h4,6-9,15,17,23,26H,5,10-14,16H2,1-3H3/t17-,23-,26?/m1/s1
• InChIKey: VYMVBXQGDOEQSL-ALKJAXCESA-N
• XLogP: 5.67
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 67951033) is methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(C5OCCCC5(C)C)cccc43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is VYMVBXQGDOEQSL-ALKJAXCESA-N. The full InChI is InChI=1S/C27H32O5/c1-27(2)12-5-13-30-26(27)22-7-4-6-21-20(22)10-11-23(21)32-18-8-9-19-17(14-25(28)29-3)16-31-24(19)15-18/h4,6-9,15,17,23,26H,5,10-14,16H2,1-3H3/t17-,23-,26?/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 436.55 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(1R)-4-(3,3-dimethyloxan-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 67951033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).