sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane

C85H91BF3NaO38 — CID 161346770

IUPACsodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@@H](Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CCOCC.FB(F)F.O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12.O=c1cc(-c2ccc(O[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)c(O)c2)oc2ccccc12.[H-].[Na+]
InChIInChI=1S/C29H28O13.C21H20O9.C16H22O11.C15H10O4.C4H10O.BF3.Na.H/c1-14(30)36-13-25-26(37-15(2)31)27(38-16(3)32)28(39-17(4)33)29(42-25)41-23-10-9-18(11-21(23)35)24-12-20(34)19-7-5-6-8-22(19)40-24;22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15;1-3-5-4-2;2-1(3)4;;/h5-12,25-29,35H,13H2,1-4H3;1-8,17-22,24-27H,9H2;12-16H,6H2,1-5H3;1-8,16,18H;3-4H2,1-2H3;;;/q;;;;;;+1;-1/t25?,26-,27?,28+,29-;17?,18-,19?,20-,21+;12?,13-,14?,15+,16-;;;;;/m101...../s1
InChIKeyYSPZGBCUPXKVIP-GNJBZEBPSA-N
MW1811.42 g/mol
LogP4.51
Rot. Bonds21

About sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane

sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane (PubChem CID 161346770) has the molecular formula C85H91BF3NaO38 and a molecular weight of 1811.42 g/mol. Its IUPAC name is sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane.

Molecular Properties

Compound Namesodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane
PubChem CID161346770
Molecular FormulaC85H91BF3NaO38
Molecular Weight1811.42 g/mol
Exact Mass1810.51
IUPAC Namesodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@@H](Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CCOCC.FB(F)F.O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12.O=c1cc(-c2ccc(O[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)c(O)c2)oc2ccccc12.[H-].[Na+]
InChIInChI=1S/C29H28O13.C21H20O9.C16H22O11.C15H10O4.C4H10O.BF3.Na.H/c1-14(30)36-13-25-26(37-15(2)31)27(38-16(3)32)28(39-17(4)33)29(42-25)41-23-10-9-18(11-21(23)35)24-12-20(34)19-7-5-6-8-22(19)40-24;22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15;1-3-5-4-2;2-1(3)4;;/h5-12,25-29,35H,13H2,1-4H3;1-8,17-22,24-27H,9H2;12-16H,6H2,1-5H3;1-8,16,18H;3-4H2,1-2H3;;;/q;;;;;;+1;-1/t25?,26-,27?,28+,29-;17?,18-,19?,20-,21+;12?,13-,14?,15+,16-;;;;;/m101...../s1
InChIKeyYSPZGBCUPXKVIP-GNJBZEBPSA-N
XLogP4.51
TPSA544.55 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds21
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.42
LogP ≤ 54.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;[3,4-diacetyloxy-5-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxolan-2-yl]methyl acetate;2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(4-oxochromen-2-yl)phenolate;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;(3,4,5-triacetyloxyoxolan-2-yl)methyl acetate;trifluoroborane
CID 157296672
2-[3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 161346769
2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90473841
[2,3-diacetyloxy-4-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]cyclopentyl]methyl acetate
CID 59294986
[6-[4-acetyloxy-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977923
[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162890564
[6-[2-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977680
2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51694626
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
[6-[6-(acetyloxymethyl)-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 74977922
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035434

Frequently Asked Questions

What is the IUPAC name of sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane?
The IUPAC name of sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane (CID 161346770) is sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane.
What is the SMILES notation for sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane?
The canonical SMILES for sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane is CC(=O)OCC1O[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OCC1O[C@@H](Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.CCOCC.FB(F)F.O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12.O=c1cc(-c2ccc(O[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)c(O)c2)oc2ccccc12.[H-].[Na+].
What is the InChIKey of sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane?
The InChIKey is YSPZGBCUPXKVIP-GNJBZEBPSA-N. The full InChI is InChI=1S/C29H28O13.C21H20O9.C16H22O11.C15H10O4.C4H10O.BF3.Na.H/c1-14(30)36-13-25-26(37-15(2)31)27(38-16(3)32)28(39-17(4)33)29(42-25)41-23-10-9-18(11-21(23)35)24-12-20(34)19-7-5-6-8-22(19)40-24;22-9-17-18(25)19(26)20(27)21(30-17)29-15-6-5-10(7-13(15)24)16-8-12(23)11-3-1-2-4-14(11)28-16;1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21;16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15;1-3-5-4-2;2-1(3)4;;/h5-12,25-29,35H,13H2,1-4H3;1-8,17-22,24-27H,9H2;12-16H,6H2,1-5H3;1-8,16,18H;3-4H2,1-2H3;;;/q;;;;;;+1;-1/t25?,26-,27?,28+,29-;17?,18-,19?,20-,21+;12?,13-,14?,15+,16-;;;;;/m101...../s1.
What are the key properties of sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane?
sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane has a molecular weight of 1811.42 g/mol, XLogP of 4.51, 21 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(3,4-dihydroxyphenyl)chromen-4-one;ethoxyethane;hydride;2-[3-hydroxy-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one;[(3R,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(3R,5S,6S)-3,4,5-triacetyloxy-6-[2-hydroxy-4-(4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate;trifluoroborane is sourced from PubChem (CID 161346770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).