(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

C23H28N2O8 — CID 87523632

IUPAC(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
SMILESCOc1ccc(CCc2[nH]nc3cc(C)cc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1
InChIInChI=1S/C23H28N2O8/c1-12-9-16-19(15(24-25-16)8-5-13-3-6-14(30-2)7-4-13)17(10-12)32-33-22-21(28)20(27)18(11-26)31-23(22)29/h3-4,6-7,9-10,18,20-23,26-29H,5,8,11H2,1-2H3,(H,24,25)/t18-,20-,21+,22-,23-/m1/s1
InChIKeySJMRTKLTZXCQOC-DODNOZFWSA-N
MW460.48 g/mol
LogP0.78
Rot. Bonds8

About (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

(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 (PubChem CID 87523632) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87523632
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name(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
SMILESCOc1ccc(CCc2[nH]nc3cc(C)cc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1
InChIInChI=1S/C23H28N2O8/c1-12-9-16-19(15(24-25-16)8-5-13-3-6-14(30-2)7-4-13)17(10-12)32-33-22-21(28)20(27)18(11-26)31-23(22)29/h3-4,6-7,9-10,18,20-23,26-29H,5,8,11H2,1-2H3,(H,24,25)/t18-,20-,21+,22-,23-/m1/s1
InChIKeySJMRTKLTZXCQOC-DODNOZFWSA-N
XLogP0.78
TPSA146.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCc2[nH]nc3cc(C)cc(OO[C@@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]4O)c23)cc1.
What is the InChIKey of (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?
The InChIKey is SJMRTKLTZXCQOC-DODNOZFWSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-12-9-16-19(15(24-25-16)8-5-13-3-6-14(30-2)7-4-13)17(10-12)32-33-22-21(28)20(27)18(11-26)31-23(22)29/h3-4,6-7,9-10,18,20-23,26-29H,5,8,11H2,1-2H3,(H,24,25)/t18-,20-,21+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.48 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87523632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).