8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione

C30H26O12 — CID 164619101

About 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione

8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione (PubChem CID 164619101) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
• PubChem CID: 164619101
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
• SMILES: COC1=C(CC(C)=O)C(=O)c2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c2C(=O)C(CC(C)=O)=C(OC)C3=O)C1=O
• InChI: InChI=1S/C30H26O12/c1-11(31)7-13-25(35)23-19(27(37)29(13)41-5)15(33)9-17(39-3)21(23)22-18(40-4)10-16(34)20-24(22)26(36)14(8-12(2)32)30(42-6)28(20)38/h9-10,33-34H,7-8H2,1-6H3
• InChIKey: ZJXUHHGNHOZMQK-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?

The IUPAC name of 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione (CID 164619101) is 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione.

What is the SMILES notation for 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?

The canonical SMILES for 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione is COC1=C(CC(C)=O)C(=O)c2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c2C(=O)C(CC(C)=O)=C(OC)C3=O)C1=O.

What is the InChIKey of 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?

The InChIKey is ZJXUHHGNHOZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O12/c1-11(31)7-13-25(35)23-19(27(37)29(13)41-5)15(33)9-17(39-3)21(23)22-18(40-4)10-16(34)20-24(22)26(36)14(8-12(2)32)30(42-6)28(20)38/h9-10,33-34H,7-8H2,1-6H3.

What are the key properties of 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?

8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione has a molecular weight of 578.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione is sourced from PubChem (CID 164619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).