(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol

C15H18O3 — CID 165344268

IUPAC(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
SMILESO[C@H](C#CCOC1CCCCO1)c1ccccc1
InChIInChI=1S/C15H18O3/c16-14(13-7-2-1-3-8-13)9-6-12-18-15-10-4-5-11-17-15/h1-3,7-8,14-16H,4-5,10-12H2/t14-,15?/m1/s1
InChIKeyKBZHTIOGKPRCBW-GICMACPYSA-N
MW246.31 g/mol
LogP2.27
Rot. Bonds3

About (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol

(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol (PubChem CID 165344268) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
PubChem CID165344268
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
SMILESO[C@H](C#CCOC1CCCCO1)c1ccccc1
InChIInChI=1S/C15H18O3/c16-14(13-7-2-1-3-8-13)9-6-12-18-15-10-4-5-11-17-15/h1-3,7-8,14-16H,4-5,10-12H2/t14-,15?/m1/s1
InChIKeyKBZHTIOGKPRCBW-GICMACPYSA-N
XLogP2.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
(1R,2R)-2-amino-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
CID 14199162
4-(oxan-2-yloxy)-1-phenylbut-2-en-1-ol
CID 85204875
(Z)-4-(oxan-2-yloxy)-1-phenylbut-2-en-1-ol
CID 10610568
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
(1R)-1-[(4S,5S)-5-[(1R)-1-hydroxy-4-(oxan-2-yloxy)but-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(oxan-2-yloxy)but-2-yn-1-ol
CID 11201462
1-(oxan-2-yloxy)dec-2-yn-4-ol
CID 10944981
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
(1R,2R)-2-(oxan-2-yloxy)-1,2-diphenylethanol
CID 71209539
2-(3-phenylhex-5-ynoxy)oxane
CID 10658882
2-(3-phenylhept-6-ynoxy)oxane
CID 10683626

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol?
The IUPAC name of (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol (CID 165344268) is (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol?
The canonical SMILES for (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol is O[C@H](C#CCOC1CCCCO1)c1ccccc1.
What is the InChIKey of (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol?
The InChIKey is KBZHTIOGKPRCBW-GICMACPYSA-N. The full InChI is InChI=1S/C15H18O3/c16-14(13-7-2-1-3-8-13)9-6-12-18-15-10-4-5-11-17-15/h1-3,7-8,14-16H,4-5,10-12H2/t14-,15?/m1/s1.
What are the key properties of (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol?
(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol has a molecular weight of 246.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 165344268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).