(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol

C13H16O3 — CID 11252985

IUPAC(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol
SMILESC=C[C@@H](C1OCCO1)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-11(13-15-8-9-16-13)12(14)10-6-4-3-5-7-10/h2-7,11-14H,1,8-9H2/t11-,12+/m1/s1
InChIKeyZFRVMFIGXQXLLG-NEPJUHHUSA-N
MW220.27 g/mol
LogP1.90
Rot. Bonds4

About (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol

(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol (PubChem CID 11252985) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol
PubChem CID11252985
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol
SMILESC=C[C@@H](C1OCCO1)[C@@H](O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-2-11(13-15-8-9-16-13)12(14)10-6-4-3-5-7-10/h2-7,11-14H,1,8-9H2/t11-,12+/m1/s1
InChIKeyZFRVMFIGXQXLLG-NEPJUHHUSA-N
XLogP1.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol?
The IUPAC name of (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol (CID 11252985) is (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol.
What is the SMILES notation for (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol?
The canonical SMILES for (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol is C=C[C@@H](C1OCCO1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol?
The InChIKey is ZFRVMFIGXQXLLG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-11(13-15-8-9-16-13)12(14)10-6-4-3-5-7-10/h2-7,11-14H,1,8-9H2/t11-,12+/m1/s1.
What are the key properties of (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol?
(1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol has a molecular weight of 220.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(1,3-dioxolan-2-yl)-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 11252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).