5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol

C99H109F3O29S — CID 157070689

About 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol

5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol (PubChem CID 157070689) has the molecular formula C99H109F3O29S and a molecular weight of 1851.99 g/mol. Its IUPAC name is 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol.

Molecular Properties

• Compound Name: 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
• PubChem CID: 157070689
• Molecular Formula: C99H109F3O29S
• Molecular Weight: 1851.99 g/mol
• Exact Mass: 1850.67
• IUPAC Name: 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
• SMILES: Cc1c(C)c(CO)c2c(c1C)OCCO2.Cc1cc(C)c2c(c1)OCCO2.Cc1cc(CO)c2c(c1)OCCO2.Cc1cc(O)c(O)c(O)c1.Cc1cc(O)c2c(c1)OCCO2.Cc1cc(O)c2c(c1)OCCO2.Cc1cc2c(c(OCc3ccccc3)c1)OCCO2.Cc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)OCCO2.OCc1cc2c(c(OCc3ccccc3)c1)OCCO2
• InChI: InChI=1S/C16H16O4.C16H16O3.C12H16O3.C10H9F3O5S.C10H12O3.C10H12O2.2C9H10O3.C7H8O3/c17-10-13-8-14-16(19-7-6-18-14)15(9-13)20-11-12-4-2-1-3-5-12;1-12-9-14-16(18-8-7-17-14)15(10-12)19-11-13-5-3-2-4-6-13;1-7-8(2)10(6-13)12-11(9(7)3)14-4-5-15-12;1-6-4-7-9(17-3-2-16-7)8(5-6)18-19(14,15)10(11,12)13;1-7-4-8(6-11)10-9(5-7)12-2-3-13-10;1-7-5-8(2)10-9(6-7)11-3-4-12-10;2*1-6-4-7(10)9-8(5-6)11-2-3-12-9;1-4-2-5(8)7(10)6(9)3-4/h1-5,8-9,17H,6-7,10-11H2;2-6,9-10H,7-8,11H2,1H3;13H,4-6H2,1-3H3;4-5H,2-3H2,1H3;4-5,11H,2-3,6H2,1H3;5-6H,3-4H2,1-2H3;2*4-5,10H,2-3H2,1H3;2-3,8-10H,1H3
• InChIKey: ACJXEHJQMZWXEO-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 371.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1851.99
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol?

The IUPAC name of 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol (CID 157070689) is 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol.

What is the SMILES notation for 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol?

The canonical SMILES for 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol is Cc1c(C)c(CO)c2c(c1C)OCCO2.Cc1cc(C)c2c(c1)OCCO2.Cc1cc(CO)c2c(c1)OCCO2.Cc1cc(O)c(O)c(O)c1.Cc1cc(O)c2c(c1)OCCO2.Cc1cc(O)c2c(c1)OCCO2.Cc1cc2c(c(OCc3ccccc3)c1)OCCO2.Cc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)OCCO2.OCc1cc2c(c(OCc3ccccc3)c1)OCCO2.

What is the InChIKey of 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol?

The InChIKey is ACJXEHJQMZWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4.C16H16O3.C12H16O3.C10H9F3O5S.C10H12O3.C10H12O2.2C9H10O3.C7H8O3/c17-10-13-8-14-16(19-7-6-18-14)15(9-13)20-11-12-4-2-1-3-5-12;1-12-9-14-16(18-8-7-17-14)15(10-12)19-11-13-5-3-2-4-6-13;1-7-8(2)10(6-13)12-11(9(7)3)14-4-5-15-12;1-6-4-7-9(17-3-2-16-7)8(5-6)18-19(14,15)10(11,12)13;1-7-4-8(6-11)10-9(5-7)12-2-3-13-10;1-7-5-8(2)10-9(6-7)11-3-4-12-10;2*1-6-4-7(10)9-8(5-6)11-2-3-12-9;1-4-2-5(8)7(10)6(9)3-4/h1-5,8-9,17H,6-7,10-11H2;2-6,9-10H,7-8,11H2,1H3;13H,4-6H2,1-3H3;4-5H,2-3H2,1H3;4-5,11H,2-3,6H2,1H3;5-6H,3-4H2,1-2H3;2*4-5,10H,2-3H2,1H3;2-3,8-10H,1H3.

What are the key properties of 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol?

5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol has a molecular weight of 1851.99 g/mol, XLogP of 17.13, 11 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol is sourced from PubChem (CID 157070689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).