2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one

C33H32O9 — CID 72549228

About 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one

2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one (PubChem CID 72549228) has the molecular formula C33H32O9 and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one.

Molecular Properties

• Compound Name: 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one
• PubChem CID: 72549228
• Molecular Formula: C33H32O9
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.20
• IUPAC Name: 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one
• SMILES: CC(C)=CCc1c(O)ccc(C(=O)C2CCCCC2c2c(O)cc3c(c2O)C(=O)C2Oc4cc(O)ccc4C2O3)c1O
• InChI: InChI=1S/C33H32O9/c1-15(2)7-9-19-22(35)12-11-21(29(19)38)28(37)18-6-4-3-5-17(18)26-23(36)14-25-27(30(26)39)31(40)33-32(42-25)20-10-8-16(34)13-24(20)41-33/h7-8,10-14,17-18,32-36,38-39H,3-6,9H2,1-2H3
• InChIKey: OFBHHBDWJLKOAN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one?

The IUPAC name of 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one (CID 72549228) is 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one.

What is the SMILES notation for 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one?

The canonical SMILES for 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one is CC(C)=CCc1c(O)ccc(C(=O)C2CCCCC2c2c(O)cc3c(c2O)C(=O)C2Oc4cc(O)ccc4C2O3)c1O.

What is the InChIKey of 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one?

The InChIKey is OFBHHBDWJLKOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O9/c1-15(2)7-9-19-22(35)12-11-21(29(19)38)28(37)18-6-4-3-5-17(18)26-23(36)14-25-27(30(26)39)31(40)33-32(42-25)20-10-8-16(34)13-24(20)41-33/h7-8,10-14,17-18,32-36,38-39H,3-6,9H2,1-2H3.

What are the key properties of 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one?

2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one has a molecular weight of 572.61 g/mol, XLogP of 5.96, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]cyclohexyl]-1,3,8-trihydroxy-5a,10a-dihydro-[1]benzofuro[3,2-b]chromen-11-one is sourced from PubChem (CID 72549228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).