5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol

C29H38O12 — CID 143010036

About 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol

5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 143010036) has the molecular formula C29H38O12 and a molecular weight of 578.61 g/mol. Its IUPAC name is 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 143010036
• Molecular Formula: C29H38O12
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.24
• IUPAC Name: 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol
• SMILES: CC.O=c1cc(-c2ccc(O)cc2)oc2cc(OC3CCCC(CO)O3)c(O)c(O)c12.OCC1CC(O)C(O)CO1
• InChI: InChI=1S/C21H20O8.C6H12O4.C2H6/c22-10-13-2-1-3-18(27-13)29-17-9-16-19(21(26)20(17)25)14(24)8-15(28-16)11-4-6-12(23)7-5-11;7-2-4-1-5(8)6(9)3-10-4;1-2/h4-9,13,18,22-23,25-26H,1-3,10H2;4-9H,1-3H2;1-2H3
• InChIKey: GJCPSOHFRRYMLN-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 199.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol (CID 143010036) is 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol is CC.O=c1cc(-c2ccc(O)cc2)oc2cc(OC3CCCC(CO)O3)c(O)c(O)c12.OCC1CC(O)C(O)CO1.

What is the InChIKey of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is GJCPSOHFRRYMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8.C6H12O4.C2H6/c22-10-13-2-1-3-18(27-13)29-17-9-16-19(21(26)20(17)25)14(24)8-15(28-16)11-4-6-12(23)7-5-11;7-2-4-1-5(8)6(9)3-10-4;1-2/h4-9,13,18,22-23,25-26H,1-3,10H2;4-9H,1-3H2;1-2H3.

What are the key properties of 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol?

5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 578.61 g/mol, XLogP of 2.36, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydroxy-7-[6-(hydroxymethyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one;ethane;6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 143010036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).