methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate

C17H22O4 — CID 91478787

IUPACmethyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)C=C[C@H]1OC(C)(C)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2)20-14(10-9-13-7-5-4-6-8-13)15(21-17)11-12-16(18)19-3/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyDAGDUSTTYSRHED-HUUCEWRRSA-N
MW290.36 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate

methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 91478787) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID91478787
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)C=C[C@H]1OC(C)(C)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2)20-14(10-9-13-7-5-4-6-8-13)15(21-17)11-12-16(18)19-3/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyDAGDUSTTYSRHED-HUUCEWRRSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
methyl (E)-3-[3-[3-(3-methoxyphenyl)propyl]oxiran-2-yl]prop-2-enoate
CID 101098543
methyl (E)-3-[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enoate
CID 10940093
methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate
CID 10380794
ethyl (E)-3-[(4R,5S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 102376061
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
N-benzyl-1-[(4S,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10959557
ethyl (Z)-3-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 11347701
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate (CID 91478787) is methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)C=C[C@H]1OC(C)(C)O[C@@H]1CCc1ccccc1.
What is the InChIKey of methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is DAGDUSTTYSRHED-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2)20-14(10-9-13-7-5-4-6-8-13)15(21-17)11-12-16(18)19-3/h4-8,11-12,14-15H,9-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate?
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 91478787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).