(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane

C16H22O3 — CID 101132756

IUPAC(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane
SMILESC=C[C@H]1O[C@@H](Cc2ccc(OC)cc2)OCC1(C)C
InChIInChI=1S/C16H22O3/c1-5-14-16(2,3)11-18-15(19-14)10-12-6-8-13(17-4)9-7-12/h5-9,14-15H,1,10-11H2,2-4H3/t14-,15+/m1/s1
InChIKeyIJDCKJBAMYSUHF-CABCVRRESA-N
MW262.35 g/mol
LogP3.19
Rot. Bonds4

About (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane

(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane (PubChem CID 101132756) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane
PubChem CID101132756
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane
SMILESC=C[C@H]1O[C@@H](Cc2ccc(OC)cc2)OCC1(C)C
InChIInChI=1S/C16H22O3/c1-5-14-16(2,3)11-18-15(19-14)10-12-6-8-13(17-4)9-7-12/h5-9,14-15H,1,10-11H2,2-4H3/t14-,15+/m1/s1
InChIKeyIJDCKJBAMYSUHF-CABCVRRESA-N
XLogP3.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane (CID 101132756) is (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane is C=C[C@H]1O[C@@H](Cc2ccc(OC)cc2)OCC1(C)C.
What is the InChIKey of (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is IJDCKJBAMYSUHF-CABCVRRESA-N. The full InChI is InChI=1S/C16H22O3/c1-5-14-16(2,3)11-18-15(19-14)10-12-6-8-13(17-4)9-7-12/h5-9,14-15H,1,10-11H2,2-4H3/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane?
(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 262.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 101132756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).