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

C15H18O4 — CID 53379620

IUPACbenzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate
SMILESC=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C15H18O4/c1-2-13-8-9-14(19-18-13)10-15(16)17-11-12-6-4-3-5-7-12/h2-7,13-14H,1,8-11H2/t13-,14+/m1/s1
InChIKeyWNSBEJYLAVOPGB-KGLIPLIRSA-N
MW262.30 g/mol
LogP2.79
Rot. Bonds5

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

benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate (PubChem CID 53379620) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate
PubChem CID53379620
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namebenzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate
SMILESC=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C15H18O4/c1-2-13-8-9-14(19-18-13)10-15(16)17-11-12-6-4-3-5-7-12/h2-7,13-14H,1,8-11H2/t13-,14+/m1/s1
InChIKeyWNSBEJYLAVOPGB-KGLIPLIRSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethenyldioxan-3-yl]acetate?
The IUPAC name of benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate (CID 53379620) is benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate?
The canonical SMILES for benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate is C=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1.
What is the InChIKey of benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate?
The InChIKey is WNSBEJYLAVOPGB-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-13-8-9-14(19-18-13)10-15(16)17-11-12-6-4-3-5-7-12/h2-7,13-14H,1,8-11H2/t13-,14+/m1/s1.
What are the key properties of benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate?
benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate has a molecular weight of 262.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S,6S)-6-ethenyldioxan-3-yl]acetate is sourced from PubChem (CID 53379620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).