[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate

C31H34O16 — CID 73091833

About [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate

[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 73091833) has the molecular formula C31H34O16 and a molecular weight of 662.60 g/mol. Its IUPAC name is [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
• PubChem CID: 73091833
• Molecular Formula: C31H34O16
• Molecular Weight: 662.60 g/mol
• Exact Mass: 662.18
• IUPAC Name: [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C1OC(C)=O
• InChI: InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-25(40)29(44-14(4)33)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3
• InChIKey: IPGJIFQOAOSONQ-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 241.11 Ų
• H-Bond Donors: 6
• 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	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 73091833) is [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C1OC(C)=O.

What is the InChIKey of [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?

The InChIKey is IPGJIFQOAOSONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-25(40)29(44-14(4)33)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3.

What are the key properties of [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate?

[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 662.60 g/mol, XLogP of 0.43, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 73091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).