3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C26H28O11 — CID 162975802

About 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162975802) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 162975802
• Molecular Formula: C26H28O11
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.16
• IUPAC Name: 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: CC(C)=CCc1c(O)ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)c1O
• InChI: InChI=1S/C26H28O11/c1-11(2)3-4-14-16(28)6-5-13(21(14)30)15-10-35-18-8-12(7-17(29)20(18)22(15)31)36-26-25(34)24(33)23(32)19(9-27)37-26/h3,5-8,10,19,23-30,32-34H,4,9H2,1-2H3/t19-,23-,24+,25-,26-/m1/s1
• InChIKey: WNXHNSWHGWLQJK-OMJUENHASA-N
• XLogP: 1.26
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162975802) is 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is CC(C)=CCc1c(O)ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)c1O.

What is the InChIKey of 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is WNXHNSWHGWLQJK-OMJUENHASA-N. The full InChI is InChI=1S/C26H28O11/c1-11(2)3-4-14-16(28)6-5-13(21(14)30)15-10-35-18-8-12(7-17(29)20(18)22(15)31)36-26-25(34)24(33)23(32)19(9-27)37-26/h3,5-8,10,19,23-30,32-34H,4,9H2,1-2H3/t19-,23-,24+,25-,26-/m1/s1.

What are the key properties of 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 516.50 g/mol, XLogP of 1.26, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162975802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).