6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol

C25H27ClO6 — CID 123329681

About 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol

6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123329681) has the molecular formula C25H27ClO6 and a molecular weight of 458.94 g/mol. Its IUPAC name is 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 123329681
• Molecular Formula: C25H27ClO6
• Molecular Weight: 458.94 g/mol
• Exact Mass: 458.15
• IUPAC Name: 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: C#CC(C)(O)c1ccc(Cc2cc(C3CC(O)C(O)C(CO)O3)c3c(c2Cl)OCC3)cc1
• InChI: InChI=1S/C25H27ClO6/c1-3-25(2,30)16-6-4-14(5-7-16)10-15-11-18(17-8-9-31-24(17)22(15)26)20-12-19(28)23(29)21(13-27)32-20/h1,4-7,11,19-21,23,27-30H,8-10,12-13H2,2H3
• InChIKey: YSUXCFRHUCYVIN-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.94
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol (CID 123329681) is 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol is C#CC(C)(O)c1ccc(Cc2cc(C3CC(O)C(O)C(CO)O3)c3c(c2Cl)OCC3)cc1.

What is the InChIKey of 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is YSUXCFRHUCYVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO6/c1-3-25(2,30)16-6-4-14(5-7-16)10-15-11-18(17-8-9-31-24(17)22(15)26)20-12-19(28)23(29)21(13-27)32-20/h1,4-7,11,19-21,23,27-30H,8-10,12-13H2,2H3.

What are the key properties of 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol?

6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 458.94 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123329681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).