1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione

C32H24O6 — CID 122385836

About 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione

1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione (PubChem CID 122385836) has the molecular formula C32H24O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione
• PubChem CID: 122385836
• Molecular Formula: C32H24O6
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2c(O)c(C3CC(c4ccccc4)O3)c(C(O)/C=C/c3ccccc3)c(O)c21
• InChI: InChI=1S/C32H24O6/c33-22(16-15-18-9-3-1-4-10-18)25-26(24-17-23(38-24)19-11-5-2-6-12-19)32(37)28-27(31(25)36)29(34)20-13-7-8-14-21(20)30(28)35/h1-16,22-24,33,36-37H,17H2/b16-15+
• InChIKey: FZLDENJFOBUMGD-FOCLMDBBSA-N
• XLogP: 5.82
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione?

The IUPAC name of 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione (CID 122385836) is 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione.

What is the SMILES notation for 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione?

The canonical SMILES for 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(C3CC(c4ccccc4)O3)c(C(O)/C=C/c3ccccc3)c(O)c21.

What is the InChIKey of 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione?

The InChIKey is FZLDENJFOBUMGD-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H24O6/c33-22(16-15-18-9-3-1-4-10-18)25-26(24-17-23(38-24)19-11-5-2-6-12-19)32(37)28-27(31(25)36)29(34)20-13-7-8-14-21(20)30(28)35/h1-16,22-24,33,36-37H,17H2/b16-15+.

What are the key properties of 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione?

1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione has a molecular weight of 504.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dihydroxy-2-[(E)-1-hydroxy-3-phenylprop-2-enyl]-3-(4-phenyloxetan-2-yl)anthracene-9,10-dione is sourced from PubChem (CID 122385836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).