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

C30H24O13 — CID 101428010

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

2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 101428010) has the molecular formula C30H24O13 and a molecular weight of 592.51 g/mol. Its IUPAC name is 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 101428010
• Molecular Formula: C30H24O13
• Molecular Weight: 592.51 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
• SMILES: O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2C2c3ccc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2O)C1O
• InChI: InChI=1S/C30H24O13/c31-11-1-3-13-19(7-11)42-29(10-5-16(33)24(37)17(34)6-10)27(40)21(13)22-15(9-18(35)25(38)26(22)39)30-28(41)23(36)14-4-2-12(32)8-20(14)43-30/h1-9,21,27-35,37-41H
• InChIKey: ABQGXFBAMKSEEO-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 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one (CID 101428010) is 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one is O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2C2c3ccc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2O)C1O.

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

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

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

2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-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 2-[2-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101428010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).