2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one

C26H28O7 — CID 53363478

About 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one (PubChem CID 53363478) has the molecular formula C26H28O7 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
• PubChem CID: 53363478
• Molecular Formula: C26H28O7
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.18
• IUPAC Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
• SMILES: COc1c(-c2ccc(O)c(O)c2C/C=C(\C)CCC=C(C)C)oc2cc(O)cc(O)c2c1=O
• InChI: InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-9-17-18(10-11-19(28)23(17)30)25-26(32-4)24(31)22-20(29)12-16(27)13-21(22)33-25/h6,8,10-13,27-30H,5,7,9H2,1-4H3/b15-8+
• InChIKey: AGJPGVFVAYNHMZ-OVCLIPMQSA-N
• XLogP: 5.53
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one?

The IUPAC name of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one (CID 53363478) is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one.

What is the SMILES notation for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one?

The canonical SMILES for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one is COc1c(-c2ccc(O)c(O)c2C/C=C(\C)CCC=C(C)C)oc2cc(O)cc(O)c2c1=O.

What is the InChIKey of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one?

The InChIKey is AGJPGVFVAYNHMZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-9-17-18(10-11-19(28)23(17)30)25-26(32-4)24(31)22-20(29)12-16(27)13-21(22)33-25/h6,8,10-13,27-30H,5,7,9H2,1-4H3/b15-8+.

What are the key properties of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one?

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one has a molecular weight of 452.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one is sourced from PubChem (CID 53363478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).