2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one

C26H22O10 — CID 162956328

About 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one

2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one (PubChem CID 162956328) has the molecular formula C26H22O10 and a molecular weight of 494.45 g/mol. Its IUPAC name is 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one.

Molecular Properties

• Compound Name: 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
• PubChem CID: 162956328
• Molecular Formula: C26H22O10
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
• SMILES: COc1cc(C2c3c(oc4cc(O)cc(O)c4c3=O)-c3cc(O)c(O)cc3C2CO)cc(OC)c1O
• InChI: InChI=1S/C26H22O10/c1-34-19-3-10(4-20(35-2)24(19)32)21-14(9-27)12-7-15(29)16(30)8-13(12)26-23(21)25(33)22-17(31)5-11(28)6-18(22)36-26/h3-8,14,21,27-32H,9H2,1-2H3
• InChIKey: XTFMDNRRLBTZHO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?

The IUPAC name of 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one (CID 162956328) is 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one.

What is the SMILES notation for 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?

The canonical SMILES for 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one is COc1cc(C2c3c(oc4cc(O)cc(O)c4c3=O)-c3cc(O)c(O)cc3C2CO)cc(OC)c1O.

What is the InChIKey of 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?

The InChIKey is XTFMDNRRLBTZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O10/c1-34-19-3-10(4-20(35-2)24(19)32)21-14(9-27)12-7-15(29)16(30)8-13(12)26-23(21)25(33)22-17(31)5-11(28)6-18(22)36-26/h3-8,14,21,27-32H,9H2,1-2H3.

What are the key properties of 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?

2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one has a molecular weight of 494.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one is sourced from PubChem (CID 162956328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).