dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C18H20O8 — CID 5365359

IUPACdimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)/C=C/C12C(C(=O)OC)C1C1C(C(=O)OC)C12/C=C/C(=O)OC
InChIInChI=1S/C18H20O8/c1-23-9(19)5-7-17-11(13(17)15(21)25-3)12-14(16(22)26-4)18(12,17)8-6-10(20)24-2/h5-8,11-14H,1-4H3/b7-5+,8-6+
InChIKeyUXWRJSBFGPIJJV-KQQUZDAGSA-N
MW364.35 g/mol
LogP0.27
Rot. Bonds6

About dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 5365359) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID5365359
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Namedimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)/C=C/C12C(C(=O)OC)C1C1C(C(=O)OC)C12/C=C/C(=O)OC
InChIInChI=1S/C18H20O8/c1-23-9(19)5-7-17-11(13(17)15(21)25-3)12-14(16(22)26-4)18(12,17)8-6-10(20)24-2/h5-8,11-14H,1-4H3/b7-5+,8-6+
InChIKeyUXWRJSBFGPIJJV-KQQUZDAGSA-N
XLogP0.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 5365359) is dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is COC(=O)/C=C/C12C(C(=O)OC)C1C1C(C(=O)OC)C12/C=C/C(=O)OC.
What is the InChIKey of dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is UXWRJSBFGPIJJV-KQQUZDAGSA-N. The full InChI is InChI=1S/C18H20O8/c1-23-9(19)5-7-17-11(13(17)15(21)25-3)12-14(16(22)26-4)18(12,17)8-6-10(20)24-2/h5-8,11-14H,1-4H3/b7-5+,8-6+.
What are the key properties of dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 364.35 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-bis[(E)-3-methoxy-3-oxoprop-1-enyl]tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 5365359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).