[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C117H94O50 — CID 159766892

IUPAC[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc(C2=C(OC(=O)c3cc(O)c(C)c(O)c3)Cc3c(O)cc(O)cc3O2)cc(OC)c1OC.COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1.COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1OC.O=C(OC1=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1.O=C(OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H24O10.C24H20O10.C23H18O9.C22H16O11.C22H16O10/c1-12-17(28)5-14(6-18(12)29)26(31)36-23-11-16-19(30)9-15(27)10-20(16)35-24(23)13-7-21(32-2)25(34-4)22(8-13)33-3;1-31-18-4-3-11(7-20(18)32-2)23-21(10-14-15(26)8-13(25)9-19(14)33-23)34-24(30)12-5-16(27)22(29)17(28)6-12;1-30-14-4-2-11(3-5-14)22-20(10-15-16(25)8-13(24)9-19(15)31-22)32-23(29)12-6-17(26)21(28)18(27)7-12;23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h5-10,27-30H,11H2,1-4H3;3-9,25-29H,10H2,1-2H3;2-9,24-28H,10H2,1H3;1-6,23-30H,7H2;1-7,23-29H,8H2
InChIKeyNFPRDFOZSKASGB-UHFFFAOYSA-N
MW2299.99 g/mol
LogP16.06
Rot. Bonds21

About [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 159766892) has the molecular formula C117H94O50 and a molecular weight of 2299.99 g/mol. Its IUPAC name is [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID159766892
Molecular FormulaC117H94O50
Molecular Weight2299.99 g/mol
Exact Mass2298.48
IUPAC Name[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc(C2=C(OC(=O)c3cc(O)c(C)c(O)c3)Cc3c(O)cc(O)cc3O2)cc(OC)c1OC.COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1.COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1OC.O=C(OC1=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1.O=C(OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C26H24O10.C24H20O10.C23H18O9.C22H16O11.C22H16O10/c1-12-17(28)5-14(6-18(12)29)26(31)36-23-11-16-19(30)9-15(27)10-20(16)35-24(23)13-7-21(32-2)25(34-4)22(8-13)33-3;1-31-18-4-3-11(7-20(18)32-2)23-21(10-14-15(26)8-13(25)9-19(14)33-23)34-24(30)12-5-16(27)22(29)17(28)6-12;1-30-14-4-2-11(3-5-14)22-20(10-15-16(25)8-13(24)9-19(15)31-22)32-23(29)12-6-17(26)21(28)18(27)7-12;23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h5-10,27-30H,11H2,1-4H3;3-9,25-29H,10H2,1-2H3;2-9,24-28H,10H2,1H3;1-6,23-30H,7H2;1-7,23-29H,8H2
InChIKeyNFPRDFOZSKASGB-UHFFFAOYSA-N
XLogP16.06
TPSA819.70 Ų
H-Bond Donors29
H-Bond Acceptors50
Rotatable Bonds21
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002299.99
LogP ≤ 516.06
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1050

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'}

Analyze [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 159766892) is [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate is COc1cc(C2=C(OC(=O)c3cc(O)c(C)c(O)c3)Cc3c(O)cc(O)cc3O2)cc(OC)c1OC.COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1.COc1ccc(C2=C(OC(=O)c3cc(O)c(O)c(O)c3)Cc3c(O)cc(O)cc3O2)cc1OC.O=C(OC1=C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1.O=C(OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is NFPRDFOZSKASGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O10.C24H20O10.C23H18O9.C22H16O11.C22H16O10/c1-12-17(28)5-14(6-18(12)29)26(31)36-23-11-16-19(30)9-15(27)10-20(16)35-24(23)13-7-21(32-2)25(34-4)22(8-13)33-3;1-31-18-4-3-11(7-20(18)32-2)23-21(10-14-15(26)8-13(25)9-19(14)33-23)34-24(30)12-5-16(27)22(29)17(28)6-12;1-30-14-4-2-11(3-5-14)22-20(10-15-16(25)8-13(24)9-19(15)31-22)32-23(29)12-6-17(26)21(28)18(27)7-12;23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8;23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h5-10,27-30H,11H2,1-4H3;3-9,25-29H,10H2,1-2H3;2-9,24-28H,10H2,1H3;1-6,23-30H,7H2;1-7,23-29H,8H2.
What are the key properties of [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate?
[5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 2299.99 g/mol, XLogP of 16.06, 21 rotatable bonds, 29 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl] 3,5-dihydroxy-4-methylbenzoate;[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 159766892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).