[(2R,3S,4S,5R,6S)-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 11179519

IUPAC[(2R,3S,4S,5R,6S)-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)OC[C@H]1O[C@@H](Oc2cc(C)cc3n[nH]c(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
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)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyUAZQYDIOQLMTNT-XDXGNBCUSA-N
MW498.53 g/mol
LogP1.34
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-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

[(2R,3S,4S,5R,6S)-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 11179519) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-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[(2R,3S,4S,5R,6S)-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 CID11179519
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name[(2R,3S,4S,5R,6S)-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)OC[C@H]1O[C@@H](Oc2cc(C)cc3n[nH]c(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
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)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyUAZQYDIOQLMTNT-XDXGNBCUSA-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 [(2R,3S,4S,5R,6S)-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-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 [(2R,3S,4S,5R,6S)-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 11179519) is [(2R,3S,4S,5R,6S)-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 [(2R,3S,4S,5R,6S)-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 [(2R,3S,4S,5R,6S)-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)OC[C@H]1O[C@@H](Oc2cc(C)cc3n[nH]c(CCc4ccc5c(c4)CCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-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-XDXGNBCUSA-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)/t21-,23-,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-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?
[(2R,3S,4S,5R,6S)-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 [(2R,3S,4S,5R,6S)-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 11179519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).