(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C23H27F3N4O5 — CID 163238413

IUPAC(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](CC2=NOC3(CCCCC3)C2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C23H27F3N4O5/c24-14-6-12(7-15(25)19(14)26)16-10-30(29-27-16)20-21(32)17(34-18(11-31)22(20)33)8-13-9-23(35-28-13)4-2-1-3-5-23/h6-7,10,17-18,20-22,31-33H,1-5,8-9,11H2/t17-,18-,20-,21+,22+/m1/s1
InChIKeyGYYLGHTUPKIANF-MPCSADPFSA-N
MW496.49 g/mol
LogP2.25
Rot. Bonds5

About (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 163238413) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID163238413
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Name(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](CC2=NOC3(CCCCC3)C2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C23H27F3N4O5/c24-14-6-12(7-15(25)19(14)26)16-10-30(29-27-16)20-21(32)17(34-18(11-31)22(20)33)8-13-9-23(35-28-13)4-2-1-3-5-23/h6-7,10,17-18,20-22,31-33H,1-5,8-9,11H2/t17-,18-,20-,21+,22+/m1/s1
InChIKeyGYYLGHTUPKIANF-MPCSADPFSA-N
XLogP2.25
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 163238413) is (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@H](CC2=NOC3(CCCCC3)C2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is GYYLGHTUPKIANF-MPCSADPFSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c24-14-6-12(7-15(25)19(14)26)16-10-30(29-27-16)20-21(32)17(34-18(11-31)22(20)33)8-13-9-23(35-28-13)4-2-1-3-5-23/h6-7,10,17-18,20-22,31-33H,1-5,8-9,11H2/t17-,18-,20-,21+,22+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 496.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(1-oxa-2-azaspiro[4.5]dec-2-en-3-ylmethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 163238413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).