[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one

C78H64BF3O26S — CID 162092526

IUPAC[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCC1(C)OB(c2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC1(C)C.COc1ccc(C(=O)Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)cc1.O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H22O9.C27H27BO8.C22H15F3O9S/c1-34-19-5-2-15(3-6-19)28(32)38-27-21-9-18(12-31)17(11-30)8-20(21)25(26-22(27)13-35-29(26)33)16-4-7-23-24(10-16)37-14-36-23;1-26(2)27(3,4)36-28(35-26)24-18-8-16(11-30)15(10-29)7-17(18)22(23-19(24)12-32-25(23)31)14-5-6-20-21(9-14)34-13-33-20;23-22(24,25)35(29,30)34-20-14-4-12(7-27)11(6-26)3-13(14)18(19-15(20)8-31-21(19)28)10-1-2-16-17(5-10)33-9-32-16/h2-10,30-31H,11-14H2,1H3;5-9,29-30H,10-13H2,1-4H3;1-5,26-27H,6-9H2
InChIKeyZDUQMCQENCJHSN-UHFFFAOYSA-N
MW1517.22 g/mol
LogP10.43
Rot. Bonds15

About [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one

[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one (PubChem CID 162092526) has the molecular formula C78H64BF3O26S and a molecular weight of 1517.22 g/mol. Its IUPAC name is [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
PubChem CID162092526
Molecular FormulaC78H64BF3O26S
Molecular Weight1517.22 g/mol
Exact Mass1516.35
IUPAC Name[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCC1(C)OB(c2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC1(C)C.COc1ccc(C(=O)Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)cc1.O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H22O9.C27H27BO8.C22H15F3O9S/c1-34-19-5-2-15(3-6-19)28(32)38-27-21-9-18(12-31)17(11-30)8-20(21)25(26-22(27)13-35-29(26)33)16-4-7-23-24(10-16)37-14-36-23;1-26(2)27(3,4)36-28(35-26)24-18-8-16(11-30)15(10-29)7-17(18)22(23-19(24)12-32-25(23)31)14-5-6-20-21(9-14)34-13-33-20;23-22(24,25)35(29,30)34-20-14-4-12(7-27)11(6-26)3-13(14)18(19-15(20)8-31-21(19)28)10-1-2-16-17(5-10)33-9-32-16/h2-10,30-31H,11-14H2,1H3;5-9,29-30H,10-13H2,1-4H3;1-5,26-27H,6-9H2
InChIKeyZDUQMCQENCJHSN-UHFFFAOYSA-N
XLogP10.43
TPSA353.02 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001517.22
LogP ≤ 510.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one (CID 162092526) is [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one is CC1(C)OB(c2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC1(C)C.COc1ccc(C(=O)Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)cc1.O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is ZDUQMCQENCJHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O9.C27H27BO8.C22H15F3O9S/c1-34-19-5-2-15(3-6-19)28(32)38-27-21-9-18(12-31)17(11-30)8-20(21)25(26-22(27)13-35-29(26)33)16-4-7-23-24(10-16)37-14-36-23;1-26(2)27(3,4)36-28(35-26)24-18-8-16(11-30)15(10-29)7-17(18)22(23-19(24)12-32-25(23)31)14-5-6-20-21(9-14)34-13-33-20;23-22(24,25)35(29,30)34-20-14-4-12(7-27)11(6-26)3-13(14)18(19-15(20)8-31-21(19)28)10-1-2-16-17(5-10)33-9-32-16/h2-10,30-31H,11-14H2,1H3;5-9,29-30H,10-13H2,1-4H3;1-5,26-27H,6-9H2.
What are the key properties of [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 1517.22 g/mol, XLogP of 10.43, 15 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] 4-methoxybenzoate;[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl] trifluoromethanesulfonate;4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 162092526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).