(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol

C15H25N3O5 — CID 16732539

IUPAC(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol
SMILESOC[C@H]1O[C@@H](n2cc(C3CCCCC3)nn2)[C@H](O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25N3O5/c19-8-13-14(22)11(20)6-12(21)15(23-13)18-7-10(16-17-18)9-4-2-1-3-5-9/h7,9,11-15,19-22H,1-6,8H2/t11-,12-,13-,14+,15-/m1/s1
InChIKeyWPYSPDFNXWXBNT-ARILJUKYSA-N
MW327.38 g/mol
LogP-0.31
Rot. Bonds3

About (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol

(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol (PubChem CID 16732539) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol.

Molecular Properties

Compound Name(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol
PubChem CID16732539
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol
SMILESOC[C@H]1O[C@@H](n2cc(C3CCCCC3)nn2)[C@H](O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H25N3O5/c19-8-13-14(22)11(20)6-12(21)15(23-13)18-7-10(16-17-18)9-4-2-1-3-5-9/h7,9,11-15,19-22H,1-6,8H2/t11-,12-,13-,14+,15-/m1/s1
InChIKeyWPYSPDFNXWXBNT-ARILJUKYSA-N
XLogP-0.31
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-2-[4-[4-[1-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155075595
(3S,6R)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxane-3,4,5-triol
CID 134848133
1,4-dicyclohexyltriazole
CID 46204135
(2S)-2-[4-[4-[1-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]-6-methyloxane-3,4-diol
CID 144652946
(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-hydroxypyrrolidin-2-yl]triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134848132
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol?
The IUPAC name of (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol (CID 16732539) is (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol.
What is the SMILES notation for (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol?
The canonical SMILES for (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol is OC[C@H]1O[C@@H](n2cc(C3CCCCC3)nn2)[C@H](O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol?
The InChIKey is WPYSPDFNXWXBNT-ARILJUKYSA-N. The full InChI is InChI=1S/C15H25N3O5/c19-8-13-14(22)11(20)6-12(21)15(23-13)18-7-10(16-17-18)9-4-2-1-3-5-9/h7,9,11-15,19-22H,1-6,8H2/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol?
(2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol has a molecular weight of 327.38 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R,7R)-7-(4-cyclohexyltriazol-1-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol is sourced from PubChem (CID 16732539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).