[4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

C31H34O16 — CID 74977476

About [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate

[4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 74977476) has the molecular formula C31H34O16 and a molecular weight of 662.60 g/mol. Its IUPAC name is [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 74977476
• Molecular Formula: C31H34O16
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.18
• IUPAC Name: [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1C(C)OC(OC2C(c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)C(O)C1OC(C)=O
• InChI: InChI=1S/C31H34O16/c1-11-26(43-12(2)33)30(44-13(3)34)25(41)31(42-11)47-29-24(40)23(39)20(10-32)46-28(29)22-17(37)8-16(36)21-18(38)9-19(45-27(21)22)14-4-6-15(35)7-5-14/h4-9,11,20,23-26,28-32,35-37,39-41H,10H2,1-3H3
• InChIKey: YSGRAAYVNSIFGD-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 252.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.60
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate (CID 74977476) is [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(C)OC(OC2C(c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)C(O)C1OC(C)=O.

What is the InChIKey of [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is YSGRAAYVNSIFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O16/c1-11-26(43-12(2)33)30(44-13(3)34)25(41)31(42-11)47-29-24(40)23(39)20(10-32)46-28(29)22-17(37)8-16(36)21-18(38)9-19(45-27(21)22)14-4-6-15(35)7-5-14/h4-9,11,20,23-26,28-32,35-37,39-41H,10H2,1-3H3.

What are the key properties of [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate?

[4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 662.60 g/mol, XLogP of 0.09, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 74977476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).