prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C22H26O6 — CID 6671804

IUPACprop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2coc3ccccc23)[C@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C22H26O6/c1-3-12-26-21(24)20-13-17(16(9-7-11-23)22(28-20)25-4-2)18-14-27-19-10-6-5-8-15(18)19/h3,5-6,8,10,13-14,16-17,22-23H,1,4,7,9,11-12H2,2H3/t16-,17-,22+/m0/s1
InChIKeyMLDGKHUWDXMSIG-PNLZDCPESA-N
MW386.44 g/mol
LogP3.91
Rot. Bonds9

About prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6671804) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6671804
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Nameprop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2coc3ccccc23)[C@H](CCCO)[C@H](OCC)O1
InChIInChI=1S/C22H26O6/c1-3-12-26-21(24)20-13-17(16(9-7-11-23)22(28-20)25-4-2)18-14-27-19-10-6-5-8-15(18)19/h3,5-6,8,10,13-14,16-17,22-23H,1,4,7,9,11-12H2,2H3/t16-,17-,22+/m0/s1
InChIKeyMLDGKHUWDXMSIG-PNLZDCPESA-N
XLogP3.91
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of 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) is prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](c2coc3ccccc23)[C@H](CCCO)[C@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is MLDGKHUWDXMSIG-PNLZDCPESA-N. The full InChI is InChI=1S/C22H26O6/c1-3-12-26-21(24)20-13-17(16(9-7-11-23)22(28-20)25-4-2)18-14-27-19-10-6-5-8-15(18)19/h3,5-6,8,10,13-14,16-17,22-23H,1,4,7,9,11-12H2,2H3/t16-,17-,22+/m0/s1.
What are the key properties of prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3S,4S)-4-(1-benzofuran-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).