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

C17H28O5 — CID 6667238

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

prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6667238) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 6667238
• Molecular Formula: C17H28O5
• Molecular Weight: 312.41 g/mol
• Exact Mass: 312.19
• IUPAC Name: prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C=CCOC(=O)C1=C[C@@H](C(C)C)[C@@H](CCCO)[C@@H](OCC)O1
• InChI: InChI=1S/C17H28O5/c1-5-10-21-16(19)15-11-14(12(3)4)13(8-7-9-18)17(22-15)20-6-2/h5,11-14,17-18H,1,6-10H2,2-4H3/t13-,14+,17+/m1/s1
• InChIKey: WEHLXPFXWRYUAY-KEYYUXOJSA-N
• XLogP: 2.65
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.41
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate (CID 6667238) is prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@@H](C(C)C)[C@@H](CCCO)[C@@H](OCC)O1.

What is the InChIKey of prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is WEHLXPFXWRYUAY-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-10-21-16(19)15-11-14(12(3)4)13(8-7-9-18)17(22-15)20-6-2/h5,11-14,17-18H,1,6-10H2,2-4H3/t13-,14+,17+/m1/s1.

What are the key properties of prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate?

prop-2-enyl (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.65, 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)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6667238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).