(2S,3R)-5-phenylpent-4-yne-2,3-diol

C11H12O2 — CID 130992150

IUPAC(2S,3R)-5-phenylpent-4-yne-2,3-diol
SMILESC[C@H](O)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9,11-13H,1H3/t9-,11+/m0/s1
InChIKeyHHOAZQCYVNSKOC-GXSJLCMTSA-N
MW176.22 g/mol
LogP0.78
Rot. Bonds1

About (2S,3R)-5-phenylpent-4-yne-2,3-diol

(2S,3R)-5-phenylpent-4-yne-2,3-diol (PubChem CID 130992150) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is (2S,3R)-5-phenylpent-4-yne-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-5-phenylpent-4-yne-2,3-diol
PubChem CID130992150
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name(2S,3R)-5-phenylpent-4-yne-2,3-diol
SMILESC[C@H](O)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C11H12O2/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9,11-13H,1H3/t9-,11+/m0/s1
InChIKeyHHOAZQCYVNSKOC-GXSJLCMTSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-5-phenylpent-4-yne-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

Related Compounds

4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
CID 134942948
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
3-(3-phenylprop-2-ynylsulfanyl)butan-2-ol
CID 103520071
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
CID 11780164
(Z)-4,6-diphenylhex-3-en-5-yn-2-ol
CID 134859358
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-phenylpent-4-yne-2,3-diol?
The IUPAC name of (2S,3R)-5-phenylpent-4-yne-2,3-diol (CID 130992150) is (2S,3R)-5-phenylpent-4-yne-2,3-diol.
What is the SMILES notation for (2S,3R)-5-phenylpent-4-yne-2,3-diol?
The canonical SMILES for (2S,3R)-5-phenylpent-4-yne-2,3-diol is C[C@H](O)[C@H](O)C#Cc1ccccc1.
What is the InChIKey of (2S,3R)-5-phenylpent-4-yne-2,3-diol?
The InChIKey is HHOAZQCYVNSKOC-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9,11-13H,1H3/t9-,11+/m0/s1.
What are the key properties of (2S,3R)-5-phenylpent-4-yne-2,3-diol?
(2S,3R)-5-phenylpent-4-yne-2,3-diol has a molecular weight of 176.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-phenylpent-4-yne-2,3-diol is sourced from PubChem (CID 130992150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).