4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one

C20H24O6 — CID 162969275

About 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one

4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one (PubChem CID 162969275) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one.

Molecular Properties

• Compound Name: 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
• PubChem CID: 162969275
• Molecular Formula: C20H24O6
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.16
• IUPAC Name: 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
• SMILES: C=CCC12CC(=O)C(O)C(C(c3cc(OC)c4c(c3)OCO4)C1C)C2O
• InChI: InChI=1S/C20H24O6/c1-4-5-20-8-12(21)17(22)16(19(20)23)15(10(20)2)11-6-13(24-3)18-14(7-11)25-9-26-18/h4,6-7,10,15-17,19,22-23H,1,5,8-9H2,2-3H3
• InChIKey: LFYIBRUXUSDXMD-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one?

The IUPAC name of 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one (CID 162969275) is 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one.

What is the SMILES notation for 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one?

The canonical SMILES for 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one is C=CCC12CC(=O)C(O)C(C(c3cc(OC)c4c(c3)OCO4)C1C)C2O.

What is the InChIKey of 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one?

The InChIKey is LFYIBRUXUSDXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-4-5-20-8-12(21)17(22)16(19(20)23)15(10(20)2)11-6-13(24-3)18-14(7-11)25-9-26-18/h4,6-7,10,15-17,19,22-23H,1,5,8-9H2,2-3H3.

What are the key properties of 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one?

4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one has a molecular weight of 360.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 162969275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).