(2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C30H22O9 — CID 162998571

About (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

(2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 162998571) has the molecular formula C30H22O9 and a molecular weight of 526.50 g/mol. Its IUPAC name is (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 162998571
• Molecular Formula: C30H22O9
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.13
• IUPAC Name: (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: O=C(C=Cc1ccc(O)c([C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)c1)c1ccc(O)cc1O
• InChI: InChI=1S/C30H22O9/c31-17-5-3-16(4-6-17)30-27(29(38)28-25(37)13-19(33)14-26(28)39-30)21-11-15(2-10-23(21)35)1-9-22(34)20-8-7-18(32)12-24(20)36/h1-14,27,30-33,35-37H/t27-,30+/m0/s1
• InChIKey: OEWNRXFOCUQZMN-BHBYDHKZSA-N
• XLogP: 4.92
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.50
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 162998571) is (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is O=C(C=Cc1ccc(O)c([C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)c1)c1ccc(O)cc1O.

What is the InChIKey of (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is OEWNRXFOCUQZMN-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H22O9/c31-17-5-3-16(4-6-17)30-27(29(38)28-25(37)13-19(33)14-26(28)39-30)21-11-15(2-10-23(21)35)1-9-22(34)20-8-7-18(32)12-24(20)36/h1-14,27,30-33,35-37H/t27-,30+/m0/s1.

What are the key properties of (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?

(2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 526.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162998571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).