(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol

C20H22O2 — CID 101126743

IUPAC(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol
SMILESCC[C@@](O)(C#Cc1ccccc1)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C20H22O2/c1-3-20(22,15-14-17-10-6-4-7-11-17)16(2)19(21)18-12-8-5-9-13-18/h4-13,16,19,21-22H,3H2,1-2H3/t16-,19-,20+/m0/s1
InChIKeyACLUBLKMSWBKGI-FFZOFVMBSA-N
MW294.39 g/mol
LogP3.55
Rot. Bonds4

About (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol

(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol (PubChem CID 101126743) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol
PubChem CID101126743
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol
SMILESCC[C@@](O)(C#Cc1ccccc1)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C20H22O2/c1-3-20(22,15-14-17-10-6-4-7-11-17)16(2)19(21)18-12-8-5-9-13-18/h4-13,16,19,21-22H,3H2,1-2H3/t16-,19-,20+/m0/s1
InChIKeyACLUBLKMSWBKGI-FFZOFVMBSA-N
XLogP3.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol with MolForge

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Related Compounds

3-ethyl-4-methyl-1-phenylpent-1-yn-3-ol
CID 13399450
(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol
CID 101126744
(1R,2R,3S)-3-benzyl-2-methyl-1-phenylpentane-1,3-diol
CID 11055205
(3S)-1,3-diphenylpent-1-yn-3-ol
CID 95185650
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-(3-phenylprop-2-ynyl)azanium
CID 2228846
(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
CID 7010443
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
2-(2-phenylethynyl)propane-1,2,3-triol
CID 166174399
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
(1R)-4-phenyl-2-(2-phenylethynyl)-1-(2,4,6-trimethylphenyl)but-3-yne-1,2-diol
CID 2716465
N,N,3-triethyl-1-phenylpent-1-yn-3-amine
CID 11322491

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol?
The IUPAC name of (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol (CID 101126743) is (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol.
What is the SMILES notation for (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol?
The canonical SMILES for (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol is CC[C@@](O)(C#Cc1ccccc1)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol?
The InChIKey is ACLUBLKMSWBKGI-FFZOFVMBSA-N. The full InChI is InChI=1S/C20H22O2/c1-3-20(22,15-14-17-10-6-4-7-11-17)16(2)19(21)18-12-8-5-9-13-18/h4-13,16,19,21-22H,3H2,1-2H3/t16-,19-,20+/m0/s1.
What are the key properties of (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol?
(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol has a molecular weight of 294.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol is sourced from PubChem (CID 101126743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).