6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

C30H24O13 — CID 14161596

About 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 14161596) has the molecular formula C30H24O13 and a molecular weight of 592.51 g/mol. Its IUPAC name is 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 14161596
• Molecular Formula: C30H24O13
• Molecular Weight: 592.51 g/mol
• Exact Mass: 592.12
• IUPAC Name: 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(cc(O)c(C3c4ccc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c2O)OC(c2cc(O)c(O)c(O)c2)C1O
• InChI: InChI=1S/C30H24O13/c31-12-2-3-13-19(8-12)42-29(10-1-4-14(32)15(33)5-10)27(40)21(13)22-16(34)9-20-23(25(22)38)26(39)28(41)30(43-20)11-6-17(35)24(37)18(36)7-11/h1-9,21,27-38,40-41H
• InChIKey: MBPJQJFEJPGNLN-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 237.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	10
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 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (CID 14161596) is 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is O=C1c2c(cc(O)c(C3c4ccc(O)cc4OC(c4ccc(O)c(O)c4)C3O)c2O)OC(c2cc(O)c(O)c(O)c2)C1O.

What is the InChIKey of 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is MBPJQJFEJPGNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O13/c31-12-2-3-13-19(8-12)42-29(10-1-4-14(32)15(33)5-10)27(40)21(13)22-16(34)9-20-23(25(22)38)26(39)28(41)30(43-20)11-6-17(35)24(37)18(36)7-11/h1-9,21,27-38,40-41H.

What are the key properties of 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?

6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 592.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 14161596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).