(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol

C10H16O5 — CID 88893455

IUPAC(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol
SMILESC#CC1O[C@@H](OC(C)C)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O5/c1-4-6-7(11)8(12)9(13)10(15-6)14-5(2)3/h1,5-13H,2-3H3/t6?,7-,8+,9?,10-/m1/s1
InChIKeyCHQNPGTZGLEXLY-URESZAIDSA-N
MW216.23 g/mol
LogP-1.15
Rot. Bonds2

About (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol

(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol (PubChem CID 88893455) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol
PubChem CID88893455
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol
SMILESC#CC1O[C@@H](OC(C)C)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O5/c1-4-6-7(11)8(12)9(13)10(15-6)14-5(2)3/h1,5-13H,2-3H3/t6?,7-,8+,9?,10-/m1/s1
InChIKeyCHQNPGTZGLEXLY-URESZAIDSA-N
XLogP-1.15
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol 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 (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol?
The IUPAC name of (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol (CID 88893455) is (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol is C#CC1O[C@@H](OC(C)C)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol?
The InChIKey is CHQNPGTZGLEXLY-URESZAIDSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-6-7(11)8(12)9(13)10(15-6)14-5(2)3/h1,5-13H,2-3H3/t6?,7-,8+,9?,10-/m1/s1.
What are the key properties of (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol?
(3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol has a molecular weight of 216.23 g/mol, XLogP of -1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-ethynyl-6-propan-2-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 88893455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).