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

C18H30O5 — CID 24746682

IUPACprop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](C(C)(C)C)[C@@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C18H30O5/c1-6-11-22-16(20)15-12-14(18(3,4)5)13(9-8-10-19)17(23-15)21-7-2/h6,12-14,17,19H,1,7-11H2,2-5H3/t13-,14+,17-/m1/s1
InChIKeyLKAVYBCCIVHXNN-JKIFEVAISA-N
MW326.43 g/mol
LogP3.04
Rot. Bonds8

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

prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 24746682) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID24746682
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nameprop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](C(C)(C)C)[C@@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C18H30O5/c1-6-11-22-16(20)15-12-14(18(3,4)5)13(9-8-10-19)17(23-15)21-7-2/h6,12-14,17,19H,1,7-11H2,2-5H3/t13-,14+,17-/m1/s1
InChIKeyLKAVYBCCIVHXNN-JKIFEVAISA-N
XLogP3.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.04
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 (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 24746682) is prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](C(C)(C)C)[C@@H](CCCO)[C@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is LKAVYBCCIVHXNN-JKIFEVAISA-N. The full InChI is InChI=1S/C18H30O5/c1-6-11-22-16(20)15-12-14(18(3,4)5)13(9-8-10-19)17(23-15)21-7-2/h6,12-14,17,19H,1,7-11H2,2-5H3/t13-,14+,17-/m1/s1.
What are the key properties of prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 326.43 g/mol, XLogP of 3.04, 8 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,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 24746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).