2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30O6 — CID 78002325

About 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78002325) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 78002325
• Molecular Formula: C25H30O6
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.20
• IUPAC Name: 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1c(Cc2ccc(C3CC3)cc2)cc(C2OC(CO)C(O)C(O)C2O)c2c1OCC2
• InChI: InChI=1S/C25H30O6/c1-13-17(10-14-2-4-15(5-3-14)16-6-7-16)11-19(18-8-9-30-24(13)18)25-23(29)22(28)21(27)20(12-26)31-25/h2-5,11,16,20-23,25-29H,6-10,12H2,1H3
• InChIKey: WZPIIHLQEYVRQQ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78002325) is 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1c(Cc2ccc(C3CC3)cc2)cc(C2OC(CO)C(O)C(O)C2O)c2c1OCC2.

What is the InChIKey of 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is WZPIIHLQEYVRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-13-17(10-14-2-4-15(5-3-14)16-6-7-16)11-19(18-8-9-30-24(13)18)25-23(29)22(28)21(27)20(12-26)31-25/h2-5,11,16,20-23,25-29H,6-10,12H2,1H3.

What are the key properties of 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 426.51 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).