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

C28H30O15 — CID 74978087

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

[4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 74978087) has the molecular formula C28H30O15 and a molecular weight of 606.53 g/mol. Its IUPAC name is [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate
• PubChem CID: 74978087
• Molecular Formula: C28H30O15
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.16
• IUPAC Name: [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate
• SMILES: CC(=O)OC1C(CO)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C1O
• InChI: InChI=1S/C28H30O15/c1-10-19(33)21(35)22(36)27(38-10)40-14-7-15(32)18-16(8-14)41-24(12-3-5-13(31)6-4-12)26(20(18)34)43-28-23(37)25(39-11(2)30)17(9-29)42-28/h3-8,10,17,19,21-23,25,27-29,31-33,35-37H,9H2,1-2H3
• InChIKey: MNRMSQIWNSFWSH-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 235.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 74978087) is [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate.

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

The canonical SMILES for [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)OC1C(CO)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C1O.

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

The InChIKey is MNRMSQIWNSFWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O15/c1-10-19(33)21(35)22(36)27(38-10)40-14-7-15(32)18-16(8-14)41-24(12-3-5-13(31)6-4-12)26(20(18)34)43-28-23(37)25(39-11(2)30)17(9-29)42-28/h3-8,10,17,19,21-23,25,27-29,31-33,35-37H,9H2,1-2H3.

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

[4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 606.53 g/mol, XLogP of -0.53, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 74978087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).