dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate

C13H16O9 — CID 73069438

IUPACdimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(OC)(OC)OC12CCC(=O)O2
InChIInChI=1S/C13H16O9/c1-17-10(15)8-9(11(16)18-2)13(19-3,20-4)22-12(8)6-5-7(14)21-12/h5-6H2,1-4H3
InChIKeyWHJDNLVIHDWMCS-UHFFFAOYSA-N
MW316.26 g/mol
LogP-0.36
Rot. Bonds4

About dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate

dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate (PubChem CID 73069438) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
PubChem CID73069438
Molecular FormulaC13H16O9
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Namedimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(OC)(OC)OC12CCC(=O)O2
InChIInChI=1S/C13H16O9/c1-17-10(15)8-9(11(16)18-2)13(19-3,20-4)22-12(8)6-5-7(14)21-12/h5-6H2,1-4H3
InChIKeyWHJDNLVIHDWMCS-UHFFFAOYSA-N
XLogP-0.36
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-Carboxyethyl)-2,5-dihydroxy-4-methyl-5-propylfuran-3-carboxylic acid
CID 137643107
Methyl 2,5-dihydroxy-2-(3-methoxy-3-oxopropyl)-4-methyl-5-propylfuran-3-carboxylate
CID 137645165
methyl 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
CID 162939942
Methyl 3,3-dimethoxy-2-propan-2-ylidenehexanoate
CID 174470023
Methyl 1,4-dioxaspiro[4.4]non-8-ene-9-carboxylate
CID 11240853
dimethyl (5S)-2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate
CID 11709460
Ethyl 1,4-dioxaspiro[4.4]non-8-ene-9-carboxylate
CID 12454211
Ethyl 2-(2-ethoxy-2-oxoethyl)-7-oxo-1,6-dioxaspiro[4.4]non-2-ene-3-carboxylate
CID 15175271
3,8-Di(propan-2-ylidene)-1,6-dioxaspiro[4.4]nonane-2,7-dione
CID 85910716
Methyl 3-(2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl)propanoate
CID 162939941
Methyl 2-(2-methoxy-3,4-dimethyl-5-oxofuran-2-yl)acetate
CID 163110789
methyl 2-[(2R)-2-methoxy-3,4-dimethyl-5-oxofuran-2-yl]acetate
CID 163110790

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate (CID 73069438) is dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(OC)(OC)OC12CCC(=O)O2.
What is the InChIKey of dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate?
The InChIKey is WHJDNLVIHDWMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O9/c1-17-10(15)8-9(11(16)18-2)13(19-3,20-4)22-12(8)6-5-7(14)21-12/h5-6H2,1-4H3.
What are the key properties of dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate?
dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate has a molecular weight of 316.26 g/mol, XLogP of -0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dimethoxy-7-oxo-1,6-dioxaspiro[4.4]non-3-ene-3,4-dicarboxylate is sourced from PubChem (CID 73069438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).