[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride

C25H29FO5 — CID 142301003

IUPAC[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride
SMILESCC1O[C@H](COC(=O)/C=C/c2ccccc2)C[C@@H]1C.F.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O3.C9H8O2.FH/c1-12-10-15(19-13(12)2)11-18-16(17)9-8-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;/h3-9,12-13,15H,10-11H2,1-2H3;1-7H,(H,10,11);1H/b9-8+;7-6+;/t12-,13?,15-;;/m0../s1
InChIKeyGDBCWQODUSGGDZ-FCLXQQGUSA-N
MW428.50 g/mol
LogP4.99
Rot. Bonds6

About [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride

[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride (PubChem CID 142301003) has the molecular formula C25H29FO5 and a molecular weight of 428.50 g/mol. Its IUPAC name is [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride.

Molecular Properties

Compound Name[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride
PubChem CID142301003
Molecular FormulaC25H29FO5
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride
SMILESCC1O[C@H](COC(=O)/C=C/c2ccccc2)C[C@@H]1C.F.O=C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O3.C9H8O2.FH/c1-12-10-15(19-13(12)2)11-18-16(17)9-8-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;/h3-9,12-13,15H,10-11H2,1-2H3;1-7H,(H,10,11);1H/b9-8+;7-6+;/t12-,13?,15-;;/m0../s1
InChIKeyGDBCWQODUSGGDZ-FCLXQQGUSA-N
XLogP4.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methyl-5-oxooxolan-2-yl)methyl prop-2-enoate;(E)-3-phenylprop-2-enoic acid
CID 142300994
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 142300973
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(Z)-3-phenylprop-2-enoic acid
CID 5372954
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride?
The IUPAC name of [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride (CID 142301003) is [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride.
What is the SMILES notation for [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride?
The canonical SMILES for [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride is CC1O[C@H](COC(=O)/C=C/c2ccccc2)C[C@@H]1C.F.O=C(O)/C=C/c1ccccc1.
What is the InChIKey of [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride?
The InChIKey is GDBCWQODUSGGDZ-FCLXQQGUSA-N. The full InChI is InChI=1S/C16H20O3.C9H8O2.FH/c1-12-10-15(19-13(12)2)11-18-16(17)9-8-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;/h3-9,12-13,15H,10-11H2,1-2H3;1-7H,(H,10,11);1H/b9-8+;7-6+;/t12-,13?,15-;;/m0../s1.
What are the key properties of [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride?
[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride has a molecular weight of 428.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride is sourced from PubChem (CID 142301003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).