3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

C22H22O13 — CID 74978504

About 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one

3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one (PubChem CID 74978504) has the molecular formula C22H22O13 and a molecular weight of 494.41 g/mol. Its IUPAC name is 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
• PubChem CID: 74978504
• Molecular Formula: C22H22O13
• Molecular Weight: 494.41 g/mol
• Exact Mass: 494.11
• IUPAC Name: 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
• SMILES: COc1cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)c(O)c3)c(O)c(=O)c2c(O)c1O
• InChI: InChI=1S/C22H22O13/c1-32-11-5-10-13(16(27)14(11)25)17(28)19(30)21(33-10)7-2-3-9(8(24)4-7)34-22-20(31)18(29)15(26)12(6-23)35-22/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3
• InChIKey: OHSGVBDKNDXXOL-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 219.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?

The IUPAC name of 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one (CID 74978504) is 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one.

What is the SMILES notation for 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?

The canonical SMILES for 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one is COc1cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)c(O)c3)c(O)c(=O)c2c(O)c1O.

What is the InChIKey of 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?

The InChIKey is OHSGVBDKNDXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O13/c1-32-11-5-10-13(16(27)14(11)25)17(28)19(30)21(33-10)7-2-3-9(8(24)4-7)34-22-20(31)18(29)15(26)12(6-23)35-22/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3.

What are the key properties of 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?

3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one has a molecular weight of 494.41 g/mol, XLogP of -0.53, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one is sourced from PubChem (CID 74978504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).