8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione

C28H29NO4 — CID 145026859

About 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione

8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 145026859) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

• Compound Name: 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione
• PubChem CID: 145026859
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione
• SMILES: COC1CC(C)[C@@H](Cc2ccc3c(c2N)C(=O)c2ccc4cc(C)ccc4c2C3=O)C(C)O1
• InChI: InChI=1S/C28H29NO4/c1-14-5-8-19-17(11-14)6-9-20-24(19)27(30)21-10-7-18(26(29)25(21)28(20)31)13-22-15(2)12-23(32-4)33-16(22)3/h5-11,15-16,22-23H,12-13,29H2,1-4H3/t15?,16?,22-,23?/m1/s1
• InChIKey: IJBYIRPYSUEZKY-GXRUOTIGSA-N
• XLogP: 5.08
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione?

The IUPAC name of 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione (CID 145026859) is 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione.

What is the SMILES notation for 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione?

The canonical SMILES for 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione is COC1CC(C)[C@@H](Cc2ccc3c(c2N)C(=O)c2ccc4cc(C)ccc4c2C3=O)C(C)O1.

What is the InChIKey of 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione?

The InChIKey is IJBYIRPYSUEZKY-GXRUOTIGSA-N. The full InChI is InChI=1S/C28H29NO4/c1-14-5-8-19-17(11-14)6-9-20-24(19)27(30)21-10-7-18(26(29)25(21)28(20)31)13-22-15(2)12-23(32-4)33-16(22)3/h5-11,15-16,22-23H,12-13,29H2,1-4H3/t15?,16?,22-,23?/m1/s1.

What are the key properties of 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione?

8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 443.54 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-9-[[(3R)-6-methoxy-2,4-dimethyloxan-3-yl]methyl]-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 145026859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).