ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate

C18H22O6 — CID 56670443

IUPACethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C18H22O6/c1-2-21-17(19)11-10-15-8-9-16(24-23-15)12-18(20)22-13-14-6-4-3-5-7-14/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3/b11-10+/t15-,16-/m0/s1
InChIKeyVXKJMPZUBDFTAM-ISEXYEMMSA-N
MW334.37 g/mol
LogP2.72
Rot. Bonds7

About ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate

ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (PubChem CID 56670443) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
PubChem CID56670443
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1
InChIInChI=1S/C18H22O6/c1-2-21-17(19)11-10-15-8-9-16(24-23-15)12-18(20)22-13-14-6-4-3-5-7-14/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3/b11-10+/t15-,16-/m0/s1
InChIKeyVXKJMPZUBDFTAM-ISEXYEMMSA-N
XLogP2.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637
2-Ethylhexyl benzoate
CID 94310
1,1'-Oxybis-2-propanol dibenzoate
CID 101560

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (CID 56670443) is ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1.
What is the InChIKey of ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The InChIKey is VXKJMPZUBDFTAM-ISEXYEMMSA-N. The full InChI is InChI=1S/C18H22O6/c1-2-21-17(19)11-10-15-8-9-16(24-23-15)12-18(20)22-13-14-6-4-3-5-7-14/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3/b11-10+/t15-,16-/m0/s1.
What are the key properties of ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate is sourced from PubChem (CID 56670443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).