(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol

C17H22O2 — CID 101371052

IUPAC(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol
SMILESCC(C)=C1COC[C@H]1/C=C/C[C@H](O)c1ccccc1
InChIInChI=1S/C17H22O2/c1-13(2)16-12-19-11-15(16)9-6-10-17(18)14-7-4-3-5-8-14/h3-9,15,17-18H,10-12H2,1-2H3/b9-6+/t15-,17+/m1/s1
InChIKeyNTSJSYMNQDYULH-QDTKCAEZSA-N
MW258.36 g/mol
LogP3.65
Rot. Bonds4

About (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol

(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol (PubChem CID 101371052) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol
PubChem CID101371052
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol
SMILESCC(C)=C1COC[C@H]1/C=C/C[C@H](O)c1ccccc1
InChIInChI=1S/C17H22O2/c1-13(2)16-12-19-11-15(16)9-6-10-17(18)14-7-4-3-5-8-14/h3-9,15,17-18H,10-12H2,1-2H3/b9-6+/t15-,17+/m1/s1
InChIKeyNTSJSYMNQDYULH-QDTKCAEZSA-N
XLogP3.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol with MolForge

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Related Compounds

(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxan-3-yl]but-3-en-1-ol
CID 101371058
(Z,1S,6R)-1-phenylhept-3-ene-1,6-diol
CID 135057186
(E)-4-chloro-1-phenylbut-3-en-1-ol
CID 11240835
(E,1S)-4-fluoro-1-phenylbut-3-en-1-ol
CID 124567652
(E)-1-phenyl-4-phenylsulfanylbut-3-en-1-ol
CID 12653805
(E)-1,5-diphenylpent-3-en-1-ol
CID 11230156
(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759
4-ethoxy-1-phenylbut-3-en-1-ol
CID 4552736
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
1-[4-[(E)-4-hydroxy-4-phenylbut-1-enyl]phenyl]ethanone
CID 11323090
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
(3Z)-3-[bromo(phenyl)methylidene]-4-ethenyloxolane
CID 101486116

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol?
The IUPAC name of (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol (CID 101371052) is (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol.
What is the SMILES notation for (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol?
The canonical SMILES for (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol is CC(C)=C1COC[C@H]1/C=C/C[C@H](O)c1ccccc1.
What is the InChIKey of (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol?
The InChIKey is NTSJSYMNQDYULH-QDTKCAEZSA-N. The full InChI is InChI=1S/C17H22O2/c1-13(2)16-12-19-11-15(16)9-6-10-17(18)14-7-4-3-5-8-14/h3-9,15,17-18H,10-12H2,1-2H3/b9-6+/t15-,17+/m1/s1.
What are the key properties of (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol?
(E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol has a molecular weight of 258.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-phenyl-4-[(3S)-4-propan-2-ylideneoxolan-3-yl]but-3-en-1-ol is sourced from PubChem (CID 101371052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).