4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate

C72H67F3O16 — CID 158253642

About 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate

4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 158253642) has the molecular formula C72H67F3O16 and a molecular weight of 1245.31 g/mol. Its IUPAC name is 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 158253642
• Molecular Formula: C72H67F3O16
• Molecular Weight: 1245.31 g/mol
• Exact Mass: 1244.44
• IUPAC Name: 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(O)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(C6=CC(=O)OCC6)cc5C)ccc(F)c43)ccc21.O=C1C=C(c2ccc(F)c3c2CCC3=O)CCO1.O=C1C=C(c2ccc(F)c3c2CC[C@@H]3O)CCO1
• InChI: InChI=1S/C33H31FO6.C14H13FO3.C14H11FO3.C11H12O4/c1-18-12-21(20-10-11-38-31(36)14-20)13-19(2)32(18)25-6-8-27(34)33-26(25)7-9-28(33)40-23-4-5-24-22(15-30(35)37-3)17-39-29(24)16-23;2*15-11-3-1-9(8-5-6-18-13(17)7-8)10-2-4-12(16)14(10)11;1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h4-6,8,12-14,16,22,28H,7,9-11,15,17H2,1-3H3;1,3,7,12,16H,2,4-6H2;1,3,7H,2,4-6H2;2-3,5,7,12H,4,6H2,1H3/t22-,28-;12-;;7-/m10.1/s1
• InChIKey: GHAAQLOGGKGQRZ-WHXVPIRXSA-N
• XLogP: 12.40
• TPSA: 216.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.31
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 158253642) is 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O)ccc21.COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(C6=CC(=O)OCC6)cc5C)ccc(F)c43)ccc21.O=C1C=C(c2ccc(F)c3c2CCC3=O)CCO1.O=C1C=C(c2ccc(F)c3c2CC[C@@H]3O)CCO1.

What is the InChIKey of 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is GHAAQLOGGKGQRZ-WHXVPIRXSA-N. The full InChI is InChI=1S/C33H31FO6.C14H13FO3.C14H11FO3.C11H12O4/c1-18-12-21(20-10-11-38-31(36)14-20)13-19(2)32(18)25-6-8-27(34)33-26(25)7-9-28(33)40-23-4-5-24-22(15-30(35)37-3)17-39-29(24)16-23;2*15-11-3-1-9(8-5-6-18-13(17)7-8)10-2-4-12(16)14(10)11;1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h4-6,8,12-14,16,22,28H,7,9-11,15,17H2,1-3H3;1,3,7,12,16H,2,4-6H2;1,3,7H,2,4-6H2;2-3,5,7,12H,4,6H2,1H3/t22-,28-;12-;;7-/m10.1/s1.

What are the key properties of 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate?

4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 1245.31 g/mol, XLogP of 12.40, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-7-fluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]-2,3-dihydropyran-6-one;4-(7-fluoro-1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydropyran-6-one;methyl 2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-(6-oxo-2,3-dihydropyran-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate;methyl 2-[(3S)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 158253642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).