methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H27FO6 — CID 144747031

About methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 144747031) has the molecular formula C30H27FO6 and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 144747031
• Molecular Formula: C30H27FO6
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)c(F)c5c(c4C)C(=O)C4(CC4)O5)c3)ccc21
• InChI: InChI=1S/C30H27FO6/c1-16-25(17(2)27(31)28-26(16)29(33)30(37-28)9-10-30)19-6-4-5-18(11-19)14-35-21-7-8-22-20(12-24(32)34-3)15-36-23(22)13-21/h4-8,11,13,20H,9-10,12,14-15H2,1-3H3/t20-/m1/s1
• InChIKey: TXDOYBSCJJWFKL-HXUWFJFHSA-N
• XLogP: 5.84
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 144747031) is methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)c(F)c5c(c4C)C(=O)C4(CC4)O5)c3)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is TXDOYBSCJJWFKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27FO6/c1-16-25(17(2)27(31)28-26(16)29(33)30(37-28)9-10-30)19-6-4-5-18(11-19)14-35-21-7-8-22-20(12-24(32)34-3)15-36-23(22)13-21/h4-8,11,13,20H,9-10,12,14-15H2,1-3H3/t20-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 502.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[3-(7-fluoro-4,6-dimethyl-3-oxospiro[1-benzofuran-2,1'-cyclopropane]-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 144747031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).