(2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol

C11H18O3 — CID 130811022

IUPAC(2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol
SMILESC[C@@H]1CC[C@@H](C#C[C@@H](C)O)O[C@H]1CO
InChIInChI=1S/C11H18O3/c1-8-3-5-10(6-4-9(2)13)14-11(8)7-12/h8-13H,3,5,7H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyABAIACFZINPUDV-ZNSHCXBVSA-N
MW198.26 g/mol
LogP0.55
Rot. Bonds1

About (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol

(2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol (PubChem CID 130811022) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol
PubChem CID130811022
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol
SMILESC[C@@H]1CC[C@@H](C#C[C@@H](C)O)O[C@H]1CO
InChIInChI=1S/C11H18O3/c1-8-3-5-10(6-4-9(2)13)14-11(8)7-12/h8-13H,3,5,7H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyABAIACFZINPUDV-ZNSHCXBVSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol?
The IUPAC name of (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol (CID 130811022) is (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol.
What is the SMILES notation for (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol?
The canonical SMILES for (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol is C[C@@H]1CC[C@@H](C#C[C@@H](C)O)O[C@H]1CO.
What is the InChIKey of (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol?
The InChIKey is ABAIACFZINPUDV-ZNSHCXBVSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-3-5-10(6-4-9(2)13)14-11(8)7-12/h8-13H,3,5,7H2,1-2H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol?
(2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol has a molecular weight of 198.26 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S,5R,6R)-6-(hydroxymethyl)-5-methyloxan-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 130811022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).