8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one

C31H32O14 — CID 131831436

About 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one

8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one (PubChem CID 131831436) has the molecular formula C31H32O14 and a molecular weight of 628.58 g/mol. Its IUPAC name is 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one
• PubChem CID: 131831436
• Molecular Formula: C31H32O14
• Molecular Weight: 628.58 g/mol
• Exact Mass: 628.18
• IUPAC Name: 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one
• SMILES: COc1cc(C2CC(=O)Oc3c4c(cc(OC5OC(CO)C(O)C(O)C5O)c32)OC(c2ccc(O)c(O)c2)C(O)C4)ccc1O
• InChI: InChI=1S/C31H32O14/c1-41-21-7-12(2-5-17(21)34)14-9-24(37)45-30-15-8-19(36)29(13-3-4-16(33)18(35)6-13)42-20(15)10-22(25(14)30)43-31-28(40)27(39)26(38)23(11-32)44-31/h2-7,10,14,19,23,26-29,31-36,38-40H,8-9,11H2,1H3
• InChIKey: DCHOZVQYOVRHPN-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one?

The IUPAC name of 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one (CID 131831436) is 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one.

What is the SMILES notation for 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one?

The canonical SMILES for 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one is COc1cc(C2CC(=O)Oc3c4c(cc(OC5OC(CO)C(O)C(O)C5O)c32)OC(c2ccc(O)c(O)c2)C(O)C4)ccc1O.

What is the InChIKey of 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one?

The InChIKey is DCHOZVQYOVRHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O14/c1-41-21-7-12(2-5-17(21)34)14-9-24(37)45-30-15-8-19(36)29(13-3-4-16(33)18(35)6-13)42-20(15)10-22(25(14)30)43-31-28(40)27(39)26(38)23(11-32)44-31/h2-7,10,14,19,23,26-29,31-36,38-40H,8-9,11H2,1H3.

What are the key properties of 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one?

8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one has a molecular weight of 628.58 g/mol, XLogP of 0.47, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dihydroxyphenyl)-9-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 131831436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).