benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate

C16H17NO4 — CID 57395452

IUPACbenzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate
SMILESN#CC=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C16H17NO4/c17-10-4-7-14-8-9-15(21-20-14)11-16(18)19-12-13-5-2-1-3-6-13/h1-7,14-15H,8-9,11-12H2/t14-,15+/m1/s1
InChIKeyQXRDNSZDBCLCPE-CABCVRRESA-N
MW287.31 g/mol
LogP2.68
Rot. Bonds5

About benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate

benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate (PubChem CID 57395452) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate
PubChem CID57395452
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namebenzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate
SMILESN#CC=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C16H17NO4/c17-10-4-7-14-8-9-15(21-20-14)11-16(18)19-12-13-5-2-1-3-6-13/h1-7,14-15H,8-9,11-12H2/t14-,15+/m1/s1
InChIKeyQXRDNSZDBCLCPE-CABCVRRESA-N
XLogP2.68
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-(2-cyanoethenyl)dioxan-3-yl]acetate?
The IUPAC name of benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate (CID 57395452) is benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate?
The canonical SMILES for benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate is N#CC=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1.
What is the InChIKey of benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate?
The InChIKey is QXRDNSZDBCLCPE-CABCVRRESA-N. The full InChI is InChI=1S/C16H17NO4/c17-10-4-7-14-8-9-15(21-20-14)11-16(18)19-12-13-5-2-1-3-6-13/h1-7,14-15H,8-9,11-12H2/t14-,15+/m1/s1.
What are the key properties of benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate?
benzyl 2-[(3S,6S)-6-(2-cyanoethenyl)dioxan-3-yl]acetate has a molecular weight of 287.31 g/mol, XLogP of 2.68, 5 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-(2-cyanoethenyl)dioxan-3-yl]acetate is sourced from PubChem (CID 57395452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).