2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one

C30H20O11 — CID 162900398

About 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one

2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 162900398) has the molecular formula C30H20O11 and a molecular weight of 556.48 g/mol. Its IUPAC name is 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
• PubChem CID: 162900398
• Molecular Formula: C30H20O11
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.10
• IUPAC Name: 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
• SMILES: O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3cc(O)c(O)cc3-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)c21
• InChI: InChI=1S/C30H20O11/c31-13-3-1-12(2-4-13)23-9-22(38)29-26(40-23)11-20(36)27(30(29)39)16-8-18(34)17(33)7-15(16)24-10-21(37)28-19(35)5-14(32)6-25(28)41-24/h1-8,10-11,23,31-36,39H,9H2/t23-/m0/s1
• InChIKey: BHTPXPOXTZCVMS-QHCPKHFHSA-N
• XLogP: 4.77
• TPSA: 198.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one (CID 162900398) is 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one?

The canonical SMILES for 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one is O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3cc(O)c(O)cc3-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)c21.

What is the InChIKey of 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one?

The InChIKey is BHTPXPOXTZCVMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H20O11/c31-13-3-1-12(2-4-13)23-9-22(38)29-26(40-23)11-20(36)27(30(29)39)16-8-18(34)17(33)7-15(16)24-10-21(37)28-19(35)5-14(32)6-25(28)41-24/h1-8,10-11,23,31-36,39H,9H2/t23-/m0/s1.

What are the key properties of 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one?

2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 556.48 g/mol, XLogP of 4.77, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162900398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).