[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C36H44O20 — CID 74977558

About [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 74977558) has the molecular formula C36H44O20 and a molecular weight of 796.73 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 74977558
• Molecular Formula: C36H44O20
• Molecular Weight: 796.73 g/mol
• Exact Mass: 796.24
• IUPAC Name: [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)cc3o2)cc1
• InChI: InChI=1S/C36H44O20/c1-13-25(40)28(43)31(46)34(51-13)50-12-23-27(42)30(45)33(56-35-32(47)29(44)26(41)22(54-35)11-49-14(2)37)36(55-23)52-17-8-18(38)24-19(39)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-36,38,40-47H,11-12H2,1-3H3
• InChIKey: MADAEFDWNZQTDX-UHFFFAOYSA-N
• XLogP: -2.40
• TPSA: 303.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.73
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 74977558) is [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)cc3o2)cc1.

What is the InChIKey of [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is MADAEFDWNZQTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O20/c1-13-25(40)28(43)31(46)34(51-13)50-12-23-27(42)30(45)33(56-35-32(47)29(44)26(41)22(54-35)11-49-14(2)37)36(55-23)52-17-8-18(38)24-19(39)10-20(53-21(24)9-17)15-4-6-16(48-3)7-5-15/h4-10,13,22-23,25-36,38,40-47H,11-12H2,1-3H3.

What are the key properties of [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 796.73 g/mol, XLogP of -2.40, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 74977558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).