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

C78H79BF3NaO33 — CID 157296672

IUPACsodium;[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
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)C(OC(C)=O)C1OC(C)=O.CCOCC.FB(F)F.O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12.O=c1cc(-c2ccc(OC3OC(CO)C(O)C3O)c([O-])c2)oc2ccccc12.[Na+]
InChIInChI=1S/C26H24O11.C20H18O8.C15H10O4.C13H18O9.C4H10O.BF3.Na/c1-13(27)32-12-23-24(33-14(2)28)25(34-15(3)29)26(37-23)36-21-9-8-16(10-19(21)31)22-11-18(30)17-6-4-5-7-20(17)35-22;21-9-17-18(24)19(25)20(28-17)27-15-6-5-10(7-13(15)23)16-8-12(22)11-3-1-2-4-14(11)26-16;16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15;1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17;1-3-5-4-2;2-1(3)4;/h4-11,23-26,31H,12H2,1-3H3;1-8,17-21,23-25H,9H2;1-8,16,18H;10-13H,5H2,1-4H3;3-4H2,1-2H3;;/q;;;;;;+1/p-1
InChIKeySBEOAISKIZXTAP-UHFFFAOYSA-M
MW1635.25 g/mol
LogP4.55
Rot. Bonds19

About 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

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 (PubChem CID 157296672) has the molecular formula C78H79BF3NaO33 and a molecular weight of 1635.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;[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
PubChem CID157296672
Molecular FormulaC78H79BF3NaO33
Molecular Weight1635.25 g/mol
Exact Mass1634.44
IUPAC Namesodium;[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
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)C(OC(C)=O)C1OC(C)=O.CCOCC.FB(F)F.O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12.O=c1cc(-c2ccc(OC3OC(CO)C(O)C3O)c([O-])c2)oc2ccccc12.[Na+]
InChIInChI=1S/C26H24O11.C20H18O8.C15H10O4.C13H18O9.C4H10O.BF3.Na/c1-13(27)32-12-23-24(33-14(2)28)25(34-15(3)29)26(37-23)36-21-9-8-16(10-19(21)31)22-11-18(30)17-6-4-5-7-20(17)35-22;21-9-17-18(24)19(25)20(28-17)27-15-6-5-10(7-13(15)23)16-8-12(22)11-3-1-2-4-14(11)26-16;16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15;1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17;1-3-5-4-2;2-1(3)4;/h4-11,23-26,31H,12H2,1-3H3;1-8,17-21,23-25H,9H2;1-8,16,18H;10-13H,5H2,1-4H3;3-4H2,1-2H3;;/q;;;;;;+1/p-1
InChIKeySBEOAISKIZXTAP-UHFFFAOYSA-M
XLogP4.55
TPSA474.55 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001635.25
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

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;[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 with MolForge

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Related Compounds

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
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)-5-methoxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035434
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)-8-hydroxy-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51694626
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(Oc2ccc(-c3cc(=O)c4ccccc4o3)cc2O)C(OC(C)=O)C1OC(C)=O.CCOCC.FB(F)F.O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12.O=c1cc(-c2ccc(OC3OC(CO)C(O)C3O)c([O-])c2)oc2ccccc12.[Na+].
What is the InChIKey of 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?
The InChIKey is SBEOAISKIZXTAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24O11.C20H18O8.C15H10O4.C13H18O9.C4H10O.BF3.Na/c1-13(27)32-12-23-24(33-14(2)28)25(34-15(3)29)26(37-23)36-21-9-8-16(10-19(21)31)22-11-18(30)17-6-4-5-7-20(17)35-22;21-9-17-18(24)19(25)20(28-17)27-15-6-5-10(7-13(15)23)16-8-12(22)11-3-1-2-4-14(11)26-16;16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15;1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17;1-3-5-4-2;2-1(3)4;/h4-11,23-26,31H,12H2,1-3H3;1-8,17-21,23-25H,9H2;1-8,16,18H;10-13H,5H2,1-4H3;3-4H2,1-2H3;;/q;;;;;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1635.25 g/mol, XLogP of 4.55, 19 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157296672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).