(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol

C21H24N2O6 — CID 67342231

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2n[nH]c3cccc(CCc4ccccc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24N2O6/c24-11-15-17(25)18(26)19(27)21(28-15)29-20-16-13(7-4-8-14(16)22-23-20)10-9-12-5-2-1-3-6-12/h1-8,15,17-19,21,24-27H,9-11H2,(H,22,23)/t15-,17-,18+,19-,21+/m1/s1
InChIKeyBYFXJMLEXODECX-UVPIGPOJSA-N
MW400.43 g/mol
LogP0.53
Rot. Bonds6

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 67342231) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol
PubChem CID67342231
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2n[nH]c3cccc(CCc4ccccc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H24N2O6/c24-11-15-17(25)18(26)19(27)21(28-15)29-20-16-13(7-4-8-14(16)22-23-20)10-9-12-5-2-1-3-6-12/h1-8,15,17-19,21,24-27H,9-11H2,(H,22,23)/t15-,17-,18+,19-,21+/m1/s1
InChIKeyBYFXJMLEXODECX-UVPIGPOJSA-N
XLogP0.53
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol (CID 67342231) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2n[nH]c3cccc(CCc4ccccc4)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is BYFXJMLEXODECX-UVPIGPOJSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-11-15-17(25)18(26)19(27)21(28-15)29-20-16-13(7-4-8-14(16)22-23-20)10-9-12-5-2-1-3-6-12/h1-8,15,17-19,21,24-27H,9-11H2,(H,22,23)/t15-,17-,18+,19-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 400.43 g/mol, XLogP of 0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-(2-phenylethyl)-1H-indazol-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 67342231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).