benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate

C17H20O5 — CID 56660093

IUPACbenzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate
SMILESCC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C17H20O5/c1-13(18)7-8-15-9-10-16(22-21-15)11-17(19)20-12-14-5-3-2-4-6-14/h2-8,15-16H,9-12H2,1H3/b8-7+/t15-,16+/m1/s1
InChIKeyWCFGLVOPXVGKGV-KJMJWJSPSA-N
MW304.34 g/mol
LogP2.74
Rot. Bonds6

About benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate

benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate (PubChem CID 56660093) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate
PubChem CID56660093
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namebenzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate
SMILESCC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C17H20O5/c1-13(18)7-8-15-9-10-16(22-21-15)11-17(19)20-12-14-5-3-2-4-6-14/h2-8,15-16H,9-12H2,1H3/b8-7+/t15-,16+/m1/s1
InChIKeyWCFGLVOPXVGKGV-KJMJWJSPSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate?
The IUPAC name of benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate (CID 56660093) is benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate?
The canonical SMILES for benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate is CC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1.
What is the InChIKey of benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate?
The InChIKey is WCFGLVOPXVGKGV-KJMJWJSPSA-N. The full InChI is InChI=1S/C17H20O5/c1-13(18)7-8-15-9-10-16(22-21-15)11-17(19)20-12-14-5-3-2-4-6-14/h2-8,15-16H,9-12H2,1H3/b8-7+/t15-,16+/m1/s1.
What are the key properties of benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate?
benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate has a molecular weight of 304.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S,6S)-6-[(E)-3-oxobut-1-enyl]dioxan-3-yl]acetate is sourced from PubChem (CID 56660093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).