[(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate

C26H28N2O9 — CID 68630884

About [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate (PubChem CID 68630884) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
• PubChem CID: 68630884
• Molecular Formula: C26H28N2O9
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O)[C@@](O)(Oc2cc(C)cc3n[nH]c(CCc4ccc5occc5c4)c23)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H28N2O9/c1-13-9-18-22(17(27-28-18)5-3-15-4-6-19-16(11-15)7-8-34-19)20(10-13)37-26(33)24(31)23(30)21(36-25(26)32)12-35-14(2)29/h4,6-11,21,23-25,30-33H,3,5,12H2,1-2H3,(H,27,28)/t21-,23-,24+,25+,26+/m1/s1
• InChIKey: FSHYTQVKXNGRSZ-MQNYBYKRSA-N
• XLogP: 1.47
• TPSA: 167.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate (CID 68630884) is [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O)[C@@](O)(Oc2cc(C)cc3n[nH]c(CCc4ccc5occc5c4)c23)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?

The InChIKey is FSHYTQVKXNGRSZ-MQNYBYKRSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-13-9-18-22(17(27-28-18)5-3-15-4-6-19-16(11-15)7-8-34-19)20(10-13)37-26(33)24(31)23(30)21(36-25(26)32)12-35-14(2)29/h4,6-11,21,23-25,30-33H,3,5,12H2,1-2H3,(H,27,28)/t21-,23-,24+,25+,26+/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate has a molecular weight of 512.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-5-[[3-[2-(1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 68630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).