bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)

C53H42O13 — CID 174381467

About bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)

bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid) (PubChem CID 174381467) has the molecular formula C53H42O13 and a molecular weight of 886.91 g/mol. Its IUPAC name is bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid).

Molecular Properties

• Compound Name: bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)
• PubChem CID: 174381467
• Molecular Formula: C53H42O13
• Molecular Weight: 886.91 g/mol
• Exact Mass: 886.26
• IUPAC Name: bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)
• SMILES: C=O.O=C(O)C(=O)OC1CCCc2c1ccc1c2ccc2ccccc21.O=C(O)C(=O)OC1CCCc2c1ccc1c2ccc2ccccc21.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1
• InChI: InChI=1S/2C20H16O4.2C6H4O2.CH2O/c2*21-19(22)20(23)24-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;2*7-5-1-2-6(8)4-3-5;1-2/h2*1-2,4-5,8-11,18H,3,6-7H2,(H,21,22);2*1-4H;1H2
• InChIKey: AAUXWJTYQMCGQJ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 212.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.91
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)?

The IUPAC name of bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid) (CID 174381467) is bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid).

What is the SMILES notation for bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)?

The canonical SMILES for bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid) is C=O.O=C(O)C(=O)OC1CCCc2c1ccc1c2ccc2ccccc21.O=C(O)C(=O)OC1CCCc2c1ccc1c2ccc2ccccc21.O=C1C=CC(=O)C=C1.O=C1C=CC(=O)C=C1.

What is the InChIKey of bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)?

The InChIKey is AAUXWJTYQMCGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16O4.2C6H4O2.CH2O/c2*21-19(22)20(23)24-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;2*7-5-1-2-6(8)4-3-5;1-2/h2*1-2,4-5,8-11,18H,3,6-7H2,(H,21,22);2*1-4H;1H2.

What are the key properties of bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)?

bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid) has a molecular weight of 886.91 g/mol, XLogP of 8.31, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid) is sourced from PubChem (CID 174381467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).