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

C29H32O16 — CID 162896192

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

[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162896192) has the molecular formula C29H32O16 and a molecular weight of 636.56 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162896192
• Molecular Formula: C29H32O16
• Molecular Weight: 636.56 g/mol
• Exact Mass: 636.17
• IUPAC Name: [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O
• InChI: InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)45-27-21(35)18-15(32)7-14(8-16(18)43-26(27)12-3-5-13(31)6-4-12)42-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3
• InChIKey: JURKWNGNADQQLD-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 255.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 162896192) is [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O.

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

The InChIKey is JURKWNGNADQQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)45-27-21(35)18-15(32)7-14(8-16(18)43-26(27)12-3-5-13(31)6-4-12)42-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3.

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

[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 636.56 g/mol, XLogP of -1.17, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162896192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).