[6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C28H32O12 — CID 72995162

About [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 72995162) has the molecular formula C28H32O12 and a molecular weight of 560.55 g/mol. Its IUPAC name is [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 72995162
• Molecular Formula: C28H32O12
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.19
• IUPAC Name: [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2cc(O)c3c(c2CC=C(C)C)OC(c2ccc(O)cc2)C(O)C3=O)C(O)C(O)C1O
• InChI: InChI=1S/C28H32O12/c1-12(2)4-9-16-18(38-28-25(36)23(34)21(32)19(39-28)11-37-13(3)29)10-17(31)20-22(33)24(35)26(40-27(16)20)14-5-7-15(30)8-6-14/h4-8,10,19,21,23-26,28,30-32,34-36H,9,11H2,1-3H3
• InChIKey: ZRXZPXDBEPVLSX-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 72995162) is [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(O)c3c(c2CC=C(C)C)OC(c2ccc(O)cc2)C(O)C3=O)C(O)C(O)C1O.

What is the InChIKey of [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

The InChIKey is ZRXZPXDBEPVLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O12/c1-12(2)4-9-16-18(38-28-25(36)23(34)21(32)19(39-28)11-37-13(3)29)10-17(31)20-22(33)24(35)26(40-27(16)20)14-5-7-15(30)8-6-14/h4-8,10,19,21,23-26,28,30-32,34-36H,9,11H2,1-3H3.

What are the key properties of [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?

[6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 560.55 g/mol, XLogP of 1.03, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 72995162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).