3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione

C26H20O9 — CID 162975052

About 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione

3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione (PubChem CID 162975052) has the molecular formula C26H20O9 and a molecular weight of 476.44 g/mol. Its IUPAC name is 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione.

Molecular Properties

• Compound Name: 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
• PubChem CID: 162975052
• Molecular Formula: C26H20O9
• Molecular Weight: 476.44 g/mol
• Exact Mass: 476.11
• IUPAC Name: 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione
• SMILES: COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(O)cccc2C1=O
• InChI: InChI=1S/C26H20O9/c1-10-7-11-8-12-9-15(33-2)19(23(30)16(12)22(29)17(11)26(32)35-10)20-24(31)18-13(5-4-6-14(18)27)21(28)25(20)34-3/h4-6,8-10,27,29-30H,7H2,1-3H3/t10-/m1/s1
• InChIKey: DXYLRLZJCGOIFL-SNVBAGLBSA-N
• XLogP: 3.50
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione?

The IUPAC name of 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione (CID 162975052) is 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione.

What is the SMILES notation for 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione?

The canonical SMILES for 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione is COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(O)cccc2C1=O.

What is the InChIKey of 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione?

The InChIKey is DXYLRLZJCGOIFL-SNVBAGLBSA-N. The full InChI is InChI=1S/C26H20O9/c1-10-7-11-8-12-9-15(33-2)19(23(30)16(12)22(29)17(11)26(32)35-10)20-24(31)18-13(5-4-6-14(18)27)21(28)25(20)34-3/h4-6,8-10,27,29-30H,7H2,1-3H3/t10-/m1/s1.

What are the key properties of 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione?

3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione has a molecular weight of 476.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-5-hydroxy-2-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 162975052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).