prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate

C21H24O5 — CID 24746688

IUPACprop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1
InChIInChI=1S/C21H24O5/c1-3-12-25-21(23)19-14-18(17-9-7-16(4-2)8-10-17)15-20(26-19)24-13-6-5-11-22/h2-3,7-10,14,18,20,22H,1,5-6,11-13,15H2/t18-,20+/m0/s1
InChIKeyRHYVINUAUYJGNI-AZUAARDMSA-N
MW356.42 g/mol
LogP2.90
Rot. Bonds9

About prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 24746688) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID24746688
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nameprop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1
InChIInChI=1S/C21H24O5/c1-3-12-25-21(23)19-14-18(17-9-7-16(4-2)8-10-17)15-20(26-19)24-13-6-5-11-22/h2-3,7-10,14,18,20,22H,1,5-6,11-13,15H2/t18-,20+/m0/s1
InChIKeyRHYVINUAUYJGNI-AZUAARDMSA-N
XLogP2.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate (CID 24746688) is prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate is C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1.
What is the InChIKey of prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RHYVINUAUYJGNI-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-12-25-21(23)19-14-18(17-9-7-16(4-2)8-10-17)15-20(26-19)24-13-6-5-11-22/h2-3,7-10,14,18,20,22H,1,5-6,11-13,15H2/t18-,20+/m0/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 24746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).