(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol

C12H12O2 — CID 101345428

IUPAC(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESC#Cc1cccc2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C12H12O2/c1-2-8-4-3-5-9-6-11(13)12(14)7-10(8)9/h1,3-5,11-14H,6-7H2/t11-,12+/m1/s1
InChIKeyOKCCGACSEYFPHX-NEPJUHHUSA-N
MW188.23 g/mol
LogP0.49
Rot. Bonds

About (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol

(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol (PubChem CID 101345428) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol
PubChem CID101345428
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESC#Cc1cccc2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C12H12O2/c1-2-8-4-3-5-9-6-11(13)12(14)7-10(8)9/h1,3-5,11-14H,6-7H2/t11-,12+/m1/s1
InChIKeyOKCCGACSEYFPHX-NEPJUHHUSA-N
XLogP0.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-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 (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The IUPAC name of (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol (CID 101345428) is (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol is C#Cc1cccc2c1C[C@H](O)[C@H](O)C2.
What is the InChIKey of (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The InChIKey is OKCCGACSEYFPHX-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-8-4-3-5-9-6-11(13)12(14)7-10(8)9/h1,3-5,11-14H,6-7H2/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol?
(2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol has a molecular weight of 188.23 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-ethynyl-1,2,3,4-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 101345428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).