2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol

C25H28O4 — CID 70673795

About 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol

2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 70673795) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol
• PubChem CID: 70673795
• Molecular Formula: C25H28O4
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.20
• IUPAC Name: 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol
• SMILES: CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC2C=C(C)C
• InChI: InChI=1S/C25H28O4/c1-14(2)5-9-18-19(13-20-23(11-15(3)4)29-25(20)24(18)27)21-10-7-16-6-8-17(26)12-22(16)28-21/h5-6,8,11-13,21,23,26-27H,7,9-10H2,1-4H3
• InChIKey: DPWXEQNREGSJFQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol?

The IUPAC name of 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol (CID 70673795) is 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol.

What is the SMILES notation for 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol?

The canonical SMILES for 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol is CC(C)=CCc1c(C2CCc3ccc(O)cc3O2)cc2c(c1O)OC2C=C(C)C.

What is the InChIKey of 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol?

The InChIKey is DPWXEQNREGSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-14(2)5-9-18-19(13-20-23(11-15(3)4)29-25(20)24(18)27)21-10-7-16-6-8-17(26)12-22(16)28-21/h5-6,8,11-13,21,23,26-27H,7,9-10H2,1-4H3.

What are the key properties of 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol?

2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 392.50 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 70673795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).