prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate

C20H26O5 — CID 69247690

IUPACprop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C20H26O5/c1-3-13-24-19(22)18-14-17(15-9-6-5-7-10-15)16(11-8-12-21)20(25-18)23-4-2/h3,5-7,9-10,14,16-17,20-21H,1,4,8,11-13H2,2H3/t16-,17+,20-/m1/s1
InChIKeyQGKZZOHFEXCGJM-FUHIMQAGSA-N
MW346.42 g/mol
LogP3.16
Rot. Bonds9

About prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 69247690) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID69247690
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Nameprop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C20H26O5/c1-3-13-24-19(22)18-14-17(15-9-6-5-7-10-15)16(11-8-12-21)20(25-18)23-4-2/h3,5-7,9-10,14,16-17,20-21H,1,4,8,11-13H2,2H3/t16-,17+,20-/m1/s1
InChIKeyQGKZZOHFEXCGJM-FUHIMQAGSA-N
XLogP3.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 58817235
prop-2-enyl (2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671106
prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 4101305
prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671804
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
CID 6667238
prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23902952
prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 23986541
prop-2-enyl (2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxylate
CID 6671938
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669019
(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902970
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817252

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 69247690) is prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H](CCCO)[C@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is QGKZZOHFEXCGJM-FUHIMQAGSA-N. The full InChI is InChI=1S/C20H26O5/c1-3-13-24-19(22)18-14-17(15-9-6-5-7-10-15)16(11-8-12-21)20(25-18)23-4-2/h3,5-7,9-10,14,16-17,20-21H,1,4,8,11-13H2,2H3/t16-,17+,20-/m1/s1.
What are the key properties of prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.16, 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,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 69247690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).