(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

C30H26O11 — CID 70232989

About (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 70232989) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
• PubChem CID: 70232989
• Molecular Formula: C30H26O11
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
• SMILES: O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
• InChI: InChI=1S/C15H12O6.C15H14O5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7;16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-5,13,16-19H,6H2;1-2,4-5,7-8,16-17,19-20H,3,6H2/t13-;/m0./s1
• InChIKey: YHVSVHUYBWCMFS-ZOWNYOTGSA-N
• XLogP: 4.54
• TPSA: 205.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	8
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 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?

The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 70232989) is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one.

What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?

The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21.

What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?

The InChIKey is YHVSVHUYBWCMFS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H12O6.C15H14O5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7;16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-5,13,16-19H,6H2;1-2,4-5,7-8,16-17,19-20H,3,6H2/t13-;/m0./s1.

What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one?

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 562.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 70232989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).