(1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol

C20H24O2 — CID 134950676

IUPAC(1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol
SMILESC=C(C)[C@@H]1CC=C([C@@H](O)[C@H](C#Cc2ccccc2)CO)CC1
InChIInChI=1S/C20H24O2/c1-15(2)17-10-12-18(13-11-17)20(22)19(14-21)9-8-16-6-4-3-5-7-16/h3-7,12,17,19-22H,1,10-11,13-14H2,2H3/t17-,19-,20-/m1/s1
InChIKeyRNKSUHLUNNVEOQ-MISYRCLQSA-N
MW296.41 g/mol
LogP3.31
Rot. Bonds4

About (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol

(1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol (PubChem CID 134950676) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol
PubChem CID134950676
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol
SMILESC=C(C)[C@@H]1CC=C([C@@H](O)[C@H](C#Cc2ccccc2)CO)CC1
InChIInChI=1S/C20H24O2/c1-15(2)17-10-12-18(13-11-17)20(22)19(14-21)9-8-16-6-4-3-5-7-16/h3-7,12,17,19-22H,1,10-11,13-14H2,2H3/t17-,19-,20-/m1/s1
InChIKeyRNKSUHLUNNVEOQ-MISYRCLQSA-N
XLogP3.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-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 (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol?
The IUPAC name of (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol (CID 134950676) is (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol?
The canonical SMILES for (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol is C=C(C)[C@@H]1CC=C([C@@H](O)[C@H](C#Cc2ccccc2)CO)CC1.
What is the InChIKey of (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol?
The InChIKey is RNKSUHLUNNVEOQ-MISYRCLQSA-N. The full InChI is InChI=1S/C20H24O2/c1-15(2)17-10-12-18(13-11-17)20(22)19(14-21)9-8-16-6-4-3-5-7-16/h3-7,12,17,19-22H,1,10-11,13-14H2,2H3/t17-,19-,20-/m1/s1.
What are the key properties of (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol?
(1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol has a molecular weight of 296.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(2-phenylethynyl)-1-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]propane-1,3-diol is sourced from PubChem (CID 134950676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).