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

C18H22O6 — CID 56680567

IUPACethyl (Z)-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-PTVNLRSFSA-N
MW334.37 g/mol
LogP2.72
Rot. Bonds7

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

ethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (PubChem CID 56680567) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate
PubChem CID56680567
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethyl (Z)-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-PTVNLRSFSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate (CID 56680567) is ethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-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 (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
The InChIKey is VXKJMPZUBDFTAM-PTVNLRSFSA-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 (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate?
ethyl (Z)-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 (Z)-3-[(3S,6S)-6-(2-oxo-2-phenylmethoxyethyl)dioxan-3-yl]prop-2-enoate is sourced from PubChem (CID 56680567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).