ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate

C21H28O7 — CID 11654026

IUPACethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@H]2CO[C@@]3(OC)C(=O)[C@@H]1C=C(C1OCC(C)(C)CO1)[C@@H]23
InChIInChI=1S/C21H28O7/c1-5-25-16(22)7-6-12-13-8-14(19-26-10-20(2,3)11-27-19)17-15(12)9-28-21(17,24-4)18(13)23/h6-8,12-13,15,17,19H,5,9-11H2,1-4H3/b7-6+/t12-,13+,15+,17-,21+/m0/s1
InChIKeyJGUSGUCNKFBXGS-FWNAVYHESA-N
MW392.45 g/mol
LogP1.87
Rot. Bonds5

About ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate

ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate (PubChem CID 11654026) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate
PubChem CID11654026
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Nameethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@H]2CO[C@@]3(OC)C(=O)[C@@H]1C=C(C1OCC(C)(C)CO1)[C@@H]23
InChIInChI=1S/C21H28O7/c1-5-25-16(22)7-6-12-13-8-14(19-26-10-20(2,3)11-27-19)17-15(12)9-28-21(17,24-4)18(13)23/h6-8,12-13,15,17,19H,5,9-11H2,1-4H3/b7-6+/t12-,13+,15+,17-,21+/m0/s1
InChIKeyJGUSGUCNKFBXGS-FWNAVYHESA-N
XLogP1.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate (CID 11654026) is ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1[C@H]2CO[C@@]3(OC)C(=O)[C@@H]1C=C(C1OCC(C)(C)CO1)[C@@H]23.
What is the InChIKey of ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate?
The InChIKey is JGUSGUCNKFBXGS-FWNAVYHESA-N. The full InChI is InChI=1S/C21H28O7/c1-5-25-16(22)7-6-12-13-8-14(19-26-10-20(2,3)11-27-19)17-15(12)9-28-21(17,24-4)18(13)23/h6-8,12-13,15,17,19H,5,9-11H2,1-4H3/b7-6+/t12-,13+,15+,17-,21+/m0/s1.
What are the key properties of ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate?
ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-en-10-yl]prop-2-enoate is sourced from PubChem (CID 11654026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).