5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

C35H44O21 — CID 162887572

About 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162887572) has the molecular formula C35H44O21 and a molecular weight of 800.72 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 162887572
• Molecular Formula: C35H44O21
• Molecular Weight: 800.72 g/mol
• Exact Mass: 800.24
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2(C3OC(C)C(O)C(O)C3O)OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C35H44O21/c1-10-20(38)25(43)28(46)33(52-10)35(32(48)27(45)23(41)18(55-35)9-51-34-29(47)26(44)21(39)11(2)53-34)56-31-24(42)19-14(37)7-13(36)8-15(19)54-30(31)12-5-16(49-3)22(40)17(6-12)50-4/h5-8,10-11,18,20-21,23,25-29,32-34,36-41,43-48H,9H2,1-4H3
• InChIKey: QIFLEXGOCZCRSQ-UHFFFAOYSA-N
• XLogP: -3.14
• TPSA: 337.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.72
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162887572) is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2(C3OC(C)C(O)C(O)C3O)OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O.

What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is QIFLEXGOCZCRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O21/c1-10-20(38)25(43)28(46)33(52-10)35(32(48)27(45)23(41)18(55-35)9-51-34-29(47)26(44)21(39)11(2)53-34)56-31-24(42)19-14(37)7-13(36)8-15(19)54-30(31)12-5-16(49-3)22(40)17(6-12)50-4/h5-8,10-11,18,20-21,23,25-29,32-34,36-41,43-48H,9H2,1-4H3.

What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one?

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 800.72 g/mol, XLogP of -3.14, 9 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162887572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).