9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione

C28H24O10 — CID 70603459

About 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione

9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 70603459) has the molecular formula C28H24O10 and a molecular weight of 520.49 g/mol. Its IUPAC name is 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 70603459
• Molecular Formula: C28H24O10
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.14
• IUPAC Name: 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc(OCOc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)CC(O)(C(C)=O)CC4O)c1
• InChI: InChI=1S/C28H24O10/c1-13(29)28(35)10-17-20(18(30)11-28)26(33)23-22(25(17)32)24(31)16-7-4-8-19(21(16)27(23)34)38-12-37-15-6-3-5-14(9-15)36-2/h3-9,18,30,32-33,35H,10-12H2,1-2H3
• InChIKey: RLOOPCAEABBPAM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione (CID 70603459) is 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc(OCOc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)CC(O)(C(C)=O)CC4O)c1.

What is the InChIKey of 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is RLOOPCAEABBPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O10/c1-13(29)28(35)10-17-20(18(30)11-28)26(33)23-22(25(17)32)24(31)16-7-4-8-19(21(16)27(23)34)38-12-37-15-6-3-5-14(9-15)36-2/h3-9,18,30,32-33,35H,10-12H2,1-2H3.

What are the key properties of 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione?

9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 520.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 70603459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).