(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane

C17H24O3 — CID 15311099

IUPAC(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
SMILESC/C=C(\C)[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H24O3/c1-5-13(2)16(15-12-19-17(3,4)20-15)18-11-14-9-7-6-8-10-14/h5-10,15-16H,11-12H2,1-4H3/b13-5+/t15-,16-/m1/s1
InChIKeyMEUBMSHFEUADDI-DUHLTWJFSA-N
MW276.38 g/mol
LogP3.69
Rot. Bonds5

About (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane

(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane (PubChem CID 15311099) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
PubChem CID15311099
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
SMILESC/C=C(\C)[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H24O3/c1-5-13(2)16(15-12-19-17(3,4)20-15)18-11-14-9-7-6-8-10-14/h5-10,15-16H,11-12H2,1-4H3/b13-5+/t15-,16-/m1/s1
InChIKeyMEUBMSHFEUADDI-DUHLTWJFSA-N
XLogP3.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.69
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 (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane (CID 15311099) is (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane is C/C=C(\C)[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane?
The InChIKey is MEUBMSHFEUADDI-DUHLTWJFSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-13(2)16(15-12-19-17(3,4)20-15)18-11-14-9-7-6-8-10-14/h5-10,15-16H,11-12H2,1-4H3/b13-5+/t15-,16-/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane?
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane has a molecular weight of 276.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane is sourced from PubChem (CID 15311099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).