7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one

C29H34O15 — CID 163105694

About 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one

7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one (PubChem CID 163105694) has the molecular formula C29H34O15 and a molecular weight of 622.58 g/mol. Its IUPAC name is 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one
• PubChem CID: 163105694
• Molecular Formula: C29H34O15
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.19
• IUPAC Name: 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one
• SMILES: COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)ccc3c2=O)cc1OC
• InChI: InChI=1S/C29H34O15/c1-38-16-6-3-12(7-18(16)39-2)15-11-40-17-8-13(4-5-14(17)21(15)32)41-29-26(37)27(23(34)20(10-31)43-29)44-28-25(36)24(35)22(33)19(9-30)42-28/h3-8,11,19-20,22-31,33-37H,9-10H2,1-2H3
• InChIKey: QNYSUNAGSZLWQE-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 227.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one (CID 163105694) is 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one.

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

The canonical SMILES for 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)ccc3c2=O)cc1OC.

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

The InChIKey is QNYSUNAGSZLWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O15/c1-38-16-6-3-12(7-18(16)39-2)15-11-40-17-8-13(4-5-14(17)21(15)32)41-29-26(37)27(23(34)20(10-31)43-29)44-28-25(36)24(35)22(33)19(9-30)42-28/h3-8,11,19-20,22-31,33-37H,9-10H2,1-2H3.

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

7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one has a molecular weight of 622.58 g/mol, XLogP of -1.52, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(3,4-dimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 163105694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).