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

C18H28O5 — CID 23902952

IUPACprop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@@H](C2CCC2)[C@@H](CCCO)[C@@H](OCC)O1
InChIInChI=1S/C18H28O5/c1-3-11-22-17(20)16-12-15(13-7-5-8-13)14(9-6-10-19)18(23-16)21-4-2/h3,12-15,18-19H,1,4-11H2,2H3/t14-,15+,18+/m1/s1
InChIKeyMDXBCZGBDHSYFS-VKJFTORMSA-N
MW324.42 g/mol
LogP2.80
Rot. Bonds9

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

prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 23902952) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID23902952
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Nameprop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@@H](C2CCC2)[C@@H](CCCO)[C@@H](OCC)O1
InChIInChI=1S/C18H28O5/c1-3-11-22-17(20)16-12-15(13-7-5-8-13)14(9-6-10-19)18(23-16)21-4-2/h3,12-15,18-19H,1,4-11H2,2H3/t14-,15+,18+/m1/s1
InChIKeyMDXBCZGBDHSYFS-VKJFTORMSA-N
XLogP2.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 23902952) is prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@@H](C2CCC2)[C@@H](CCCO)[C@@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is MDXBCZGBDHSYFS-VKJFTORMSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-11-22-17(20)16-12-15(13-7-5-8-13)14(9-6-10-19)18(23-16)21-4-2/h3,12-15,18-19H,1,4-11H2,2H3/t14-,15+,18+/m1/s1.
What are the key properties of prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3R,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 23902952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).