3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

C150H118Cl4F4O27 — CID 159084585

About 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (PubChem CID 159084585) has the molecular formula C150H118Cl4F4O27 and a molecular weight of 2570.37 g/mol. Its IUPAC name is 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

Molecular Properties

• Compound Name: 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
• PubChem CID: 159084585
• Molecular Formula: C150H118Cl4F4O27
• Molecular Weight: 2570.37 g/mol
• Exact Mass: 2566.66
• IUPAC Name: 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
• SMILES: CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(C(C)(C)C)cc1O2.CC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(C(C)(C)C)cc1O2.CC(=O)Oc1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C21OC(=O)c2ccccc21.CC(C)(C)c1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(O)cc1O2.CC(C)(C)c1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(O)cc1O2.CC(C)(C)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C26H20Cl2O5.C26H20F2O5.C26H22O5.C24H18Cl2O4.C24H18F2O4.C24H20O4/c2*1-13(29)31-23-12-22-18(10-20(23)28)26(15-8-6-5-7-14(15)24(30)33-26)17-9-19(27)16(25(2,3)4)11-21(17)32-22;1-15(27)29-17-10-12-21-23(14-17)30-22-13-16(25(2,3)4)9-11-20(22)26(21)19-8-6-5-7-18(19)24(28)31-26;2*1-23(2,3)14-10-20-15(8-17(14)25)24(13-7-5-4-6-12(13)22(28)30-24)16-9-18(26)19(27)11-21(16)29-20;1-23(2,3)14-8-10-18-20(12-14)27-21-13-15(25)9-11-19(21)24(18)17-7-5-4-6-16(17)22(26)28-24/h2*5-12H,1-4H3;5-14H,1-4H3;2*4-11,27H,1-3H3;4-13,25H,1-3H3
• InChIKey: KBHCHFGVDYHHNK-UHFFFAOYSA-N
• XLogP: 35.38
• TPSA: 352.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 3
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2570.37
LogP ≤ 5	35.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?

The IUPAC name of 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate (CID 159084585) is 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate.

What is the SMILES notation for 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?

The canonical SMILES for 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is CC(=O)Oc1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(C(C)(C)C)cc1O2.CC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(C(C)(C)C)cc1O2.CC(=O)Oc1ccc2c(c1)Oc1cc(C(C)(C)C)ccc1C21OC(=O)c2ccccc21.CC(C)(C)c1cc2c(cc1Cl)C1(OC(=O)c3ccccc31)c1cc(Cl)c(O)cc1O2.CC(C)(C)c1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(O)cc1O2.CC(C)(C)c1ccc2c(c1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?

The InChIKey is KBHCHFGVDYHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2O5.C26H20F2O5.C26H22O5.C24H18Cl2O4.C24H18F2O4.C24H20O4/c2*1-13(29)31-23-12-22-18(10-20(23)28)26(15-8-6-5-7-14(15)24(30)33-26)17-9-19(27)16(25(2,3)4)11-21(17)32-22;1-15(27)29-17-10-12-21-23(14-17)30-22-13-16(25(2,3)4)9-11-20(22)26(21)19-8-6-5-7-18(19)24(28)31-26;2*1-23(2,3)14-10-20-15(8-17(14)25)24(13-7-5-4-6-12(13)22(28)30-24)16-9-18(26)19(27)11-21(16)29-20;1-23(2,3)14-8-10-18-20(12-14)27-21-13-15(25)9-11-19(21)24(18)17-7-5-4-6-16(17)22(26)28-24/h2*5-12H,1-4H3;5-14H,1-4H3;2*4-11,27H,1-3H3;4-13,25H,1-3H3.

What are the key properties of 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate?

3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate has a molecular weight of 2570.37 g/mol, XLogP of 35.38, 3 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-tert-butyl-2',7'-dichloro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-2',7'-difluoro-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-2',7'-difluoro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;3'-tert-butyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;(6'-tert-butyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate is sourced from PubChem (CID 159084585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).