5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one

C21H26O10 — CID 70686988

About 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one

5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one (PubChem CID 70686988) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one
• PubChem CID: 70686988
• Molecular Formula: C21H26O10
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.15
• IUPAC Name: 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one
• SMILES: C=C(C)C(Cc1c(O)cc2oc(C)cc(=O)c2c1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H26O10/c1-8(2)13(30-21-20(28)19(27)18(26)15(7-22)31-21)5-10-11(23)6-14-16(17(10)25)12(24)4-9(3)29-14/h4,6,13,15,18-23,25-28H,1,5,7H2,2-3H3/t13?,15-,18-,19+,20-,21-/m1/s1
• InChIKey: YCIBINBUYZMOOB-LRPQOPPLSA-N
• XLogP: -0.18
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one (CID 70686988) is 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one.

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

The canonical SMILES for 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one is C=C(C)C(Cc1c(O)cc2oc(C)cc(=O)c2c1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one?

The InChIKey is YCIBINBUYZMOOB-LRPQOPPLSA-N. The full InChI is InChI=1S/C21H26O10/c1-8(2)13(30-21-20(28)19(27)18(26)15(7-22)31-21)5-10-11(23)6-14-16(17(10)25)12(24)4-9(3)29-14/h4,6,13,15,18-23,25-28H,1,5,7H2,2-3H3/t13?,15-,18-,19+,20-,21-/m1/s1.

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

5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one has a molecular weight of 438.43 g/mol, XLogP of -0.18, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-methyl-6-[3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]chromen-4-one is sourced from PubChem (CID 70686988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).