5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione

C28H24O9 — CID 67740333

About 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione

5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione (PubChem CID 67740333) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione.

Molecular Properties

• Compound Name: 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione
• PubChem CID: 67740333
• Molecular Formula: C28H24O9
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.14
• IUPAC Name: 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione
• SMILES: C=CC(=O)CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C(=O)C=C)(C(=O)C=C)C(=O)C=C
• InChI: InChI=1S/C28H24O9/c1-5-16(29)13-15(28(22(34)6-2,23(35)7-3)24(36)8-4)9-10-18(30)17-14-21(33)25-19(31)11-12-20(32)26(25)27(17)37/h5-9,11-12,14,18,30-32H,1-4,10,13H2/t18-/m1/s1
• InChIKey: DNGORIYYHUATRG-GOSISDBHSA-N
• XLogP: 2.48
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione?

The IUPAC name of 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione (CID 67740333) is 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione.

What is the SMILES notation for 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione?

The canonical SMILES for 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione is C=CC(=O)CC(=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C(=O)C=C)(C(=O)C=C)C(=O)C=C.

What is the InChIKey of 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione?

The InChIKey is DNGORIYYHUATRG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24O9/c1-5-16(29)13-15(28(22(34)6-2,23(35)7-3)24(36)8-4)9-10-18(30)17-14-21(33)25-19(31)11-12-20(32)26(25)27(17)37/h5-9,11-12,14,18,30-32H,1-4,10,13H2/t18-/m1/s1.

What are the key properties of 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione?

5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione has a molecular weight of 504.49 g/mol, XLogP of 2.48, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-3-hydroxypropylidene]-4,4-di(prop-2-enoyl)nona-1,8-diene-3,7-dione is sourced from PubChem (CID 67740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).