(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

C22H26N2O8 — CID 68633268

IUPAC(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
SMILESCOc1ccc(Cc2[nH]nc3cc(C)cc(O[C@]4(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1
InChIInChI=1S/C22H26N2O8/c1-11-7-14-18(15(24-23-14)9-12-3-5-13(30-2)6-4-12)16(8-11)32-22(29)20(27)19(26)17(10-25)31-21(22)28/h3-8,17,19-21,25-29H,9-10H2,1-2H3,(H,23,24)/t17-,19-,20+,21+,22+/m1/s1
InChIKeyDDXNPCDFKCTWON-ICGSVKGVSA-N
MW446.46 g/mol
LogP-0.03
Rot. Bonds6

About (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (PubChem CID 68633268) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
PubChem CID68633268
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol
SMILESCOc1ccc(Cc2[nH]nc3cc(C)cc(O[C@]4(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1
InChIInChI=1S/C22H26N2O8/c1-11-7-14-18(15(24-23-14)9-12-3-5-13(30-2)6-4-12)16(8-11)32-22(29)20(27)19(26)17(10-25)31-21(22)28/h3-8,17,19-21,25-29H,9-10H2,1-2H3,(H,23,24)/t17-,19-,20+,21+,22+/m1/s1
InChIKeyDDXNPCDFKCTWON-ICGSVKGVSA-N
XLogP-0.03
TPSA157.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol (CID 68633268) is (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is COc1ccc(Cc2[nH]nc3cc(C)cc(O[C@]4(O)[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]4O)c23)cc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
The InChIKey is DDXNPCDFKCTWON-ICGSVKGVSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-11-7-14-18(15(24-23-14)9-12-3-5-13(30-2)6-4-12)16(8-11)32-22(29)20(27)19(26)17(10-25)31-21(22)28/h3-8,17,19-21,25-29H,9-10H2,1-2H3,(H,23,24)/t17-,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol has a molecular weight of 446.46 g/mol, XLogP of -0.03, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[3-[(4-methoxyphenyl)methyl]-6-methyl-2H-indazol-4-yl]oxy]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 68633268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).