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

C26H30N2O8 — CID 23543192

IUPAC[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2cc(C)cc3n[nH]c(CCc4ccc5c(c4)CCO5)c23)C(O)C(O)C1O
InChIInChI=1S/C26H30N2O8/c1-13-9-18-22(17(27-28-18)5-3-15-4-6-19-16(11-15)7-8-33-19)20(10-13)35-26-25(32)24(31)23(30)21(36-26)12-34-14(2)29/h4,6,9-11,21,23-26,30-32H,3,5,7-8,12H2,1-2H3,(H,27,28)
InChIKeyUAZQYDIOQLMTNT-UHFFFAOYSA-N
MW498.53 g/mol
LogP1.34
Rot. Bonds7

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

[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 23543192) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID23543192
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2cc(C)cc3n[nH]c(CCc4ccc5c(c4)CCO5)c23)C(O)C(O)C1O
InChIInChI=1S/C26H30N2O8/c1-13-9-18-22(17(27-28-18)5-3-15-4-6-19-16(11-15)7-8-33-19)20(10-13)35-26-25(32)24(31)23(30)21(36-26)12-34-14(2)29/h4,6,9-11,21,23-26,30-32H,3,5,7-8,12H2,1-2H3,(H,27,28)
InChIKeyUAZQYDIOQLMTNT-UHFFFAOYSA-N
XLogP1.34
TPSA143.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

2-[[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23543176
2-[[3-[2-(4-chlorophenyl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23543177
2-(hydroxymethyl)-6-[[6-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2H-indazol-4-yl]oxy]oxane-3,4,5-triol
CID 23543190
[(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
[(2R,3S,4S,5R,6R)-5-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1H-indol-4-yl]peroxy]-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 87471332
2-[[3-[(5-ethylthiophen-2-yl)methyl]-6-methyl-2H-indazol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23543182
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[2-(4-methoxyphenyl)ethyl]-6-methyl-2H-indazol-4-yl]peroxy]oxane-2,4,5-triol
CID 87523632
[6-[4-[[4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 162913050
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
CID 5315513
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhex-4-en-3-one
CID 103455479
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-5-methylaniline
CID 65430830
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 23543192) is [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(C)cc3n[nH]c(CCc4ccc5c(c4)CCO5)c23)C(O)C(O)C1O.
What is the InChIKey of [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is UAZQYDIOQLMTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-13-9-18-22(17(27-28-18)5-3-15-4-6-19-16(11-15)7-8-33-19)20(10-13)35-26-25(32)24(31)23(30)21(36-26)12-34-14(2)29/h4,6,9-11,21,23-26,30-32H,3,5,7-8,12H2,1-2H3,(H,27,28).
What are the key properties of [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate has a molecular weight of 498.53 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methyl-2H-indazol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 23543192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).