dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C16H18O5 — CID 102051930

IUPACdimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C16H18O5/c1-4-11-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-8,11H,1,9-10H2,2-3H3/t11-/m0/s1
InChIKeyBSMMWRBIOKPBNN-NSHDSACASA-N
MW290.32 g/mol
LogP1.60
Rot. Bonds3

About dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 102051930) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID102051930
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namedimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C16H18O5/c1-4-11-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-8,11H,1,9-10H2,2-3H3/t11-/m0/s1
InChIKeyBSMMWRBIOKPBNN-NSHDSACASA-N
XLogP1.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
Acutifolane A
CID 42608171
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 9-fluoro-4-methyl-8-oxo-4-(2,2,2-trifluoroethyl)spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 162515303
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
Dimethyl 8-methyl-7-oxo-5-propan-2-yl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 11415949

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 102051930) is dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2.
What is the InChIKey of dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is BSMMWRBIOKPBNN-NSHDSACASA-N. The full InChI is InChI=1S/C16H18O5/c1-4-11-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-8,11H,1,9-10H2,2-3H3/t11-/m0/s1.
What are the key properties of dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 102051930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).