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

C29H34O17 — CID 162916810

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

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one (PubChem CID 162916810) has the molecular formula C29H34O17 and a molecular weight of 654.57 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• PubChem CID: 162916810
• Molecular Formula: C29H34O17
• Molecular Weight: 654.57 g/mol
• Exact Mass: 654.18
• IUPAC Name: 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• SMILES: COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C29H34O17/c1-9-18(32)22(36)24(38)28(42-9)46-27-21(35)17-12(31)6-11(43-29-25(39)23(37)20(34)16(8-30)45-29)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3
• InChIKey: YVVOJXOBWWQZIB-UHFFFAOYSA-N
• XLogP: -1.73
• TPSA: 267.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one (CID 162916810) is 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one.

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

The canonical SMILES for 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one is COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc(OC)c1O.

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

The InChIKey is YVVOJXOBWWQZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O17/c1-9-18(32)22(36)24(38)28(42-9)46-27-21(35)17-12(31)6-11(43-29-25(39)23(37)20(34)16(8-30)45-29)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3.

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

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one has a molecular weight of 654.57 g/mol, XLogP of -1.73, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one is sourced from PubChem (CID 162916810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).