2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C31H38O5 — CID 70801801

About 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 70801801) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• PubChem CID: 70801801
• Molecular Formula: C31H38O5
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.27
• IUPAC Name: 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCC/C(C)=C/Cc1c(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1C
• InChI: InChI=1S/C31H38O5/c1-18(2)8-7-9-20(5)11-13-22-21(6)25(32)15-14-23(22)28-17-27(34)30-29(36-28)16-26(33)24(31(30)35)12-10-19(3)4/h8,10-11,14-16,28,32-33,35H,7,9,12-13,17H2,1-6H3/b20-11+
• InChIKey: PIHSASWZUPGWNL-RGVLZGJSSA-N
• XLogP: 7.56
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 70801801) is 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/Cc1c(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc(O)c1C.

What is the InChIKey of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

The InChIKey is PIHSASWZUPGWNL-RGVLZGJSSA-N. The full InChI is InChI=1S/C31H38O5/c1-18(2)8-7-9-20(5)11-13-22-21(6)25(32)15-14-23(22)28-17-27(34)30-29(36-28)16-26(33)24(31(30)35)12-10-19(3)4/h8,10-11,14-16,28,32-33,35H,7,9,12-13,17H2,1-6H3/b20-11+.

What are the key properties of 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 490.64 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 70801801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).