(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol

C13H22O3 — CID 176613054

IUPAC(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-6-13(15)11(14)10(7-8(2)3)16-12(13)9(4)5/h1,8-12,14-15H,7H2,2-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyDFGMLETWVITJQJ-FVCCEPFGSA-N
MW226.32 g/mol
LogP1.18
Rot. Bonds3

About (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol

(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol (PubChem CID 176613054) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol
PubChem CID176613054
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol
SMILESC#C[C@@]1(O)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-6-13(15)11(14)10(7-8(2)3)16-12(13)9(4)5/h1,8-12,14-15H,7H2,2-5H3/t10-,11-,12+,13-/m1/s1
InChIKeyDFGMLETWVITJQJ-FVCCEPFGSA-N
XLogP1.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol 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 (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol (CID 176613054) is (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol is C#C[C@@]1(O)[C@H](O)[C@@H](CC(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol?
The InChIKey is DFGMLETWVITJQJ-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-13(15)11(14)10(7-8(2)3)16-12(13)9(4)5/h1,8-12,14-15H,7H2,2-5H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol?
(2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol has a molecular weight of 226.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3-ethynyl-5-(2-methylpropyl)-2-propan-2-yloxolane-3,4-diol is sourced from PubChem (CID 176613054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).