dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C17H20O5 — CID 102293427

IUPACdimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]12C=CC(=O)C=C2C
InChIInChI=1S/C17H20O5/c1-5-12-9-17(14(19)21-3,15(20)22-4)10-16(12)7-6-13(18)8-11(16)2/h5-8,12H,1,9-10H2,2-4H3/t12-,16+/m1/s1
InChIKeyPDSOGUBTEIJFIG-WBMJQRKESA-N
MW304.34 g/mol
LogP1.99
Rot. Bonds3

About dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 102293427) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID102293427
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namedimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]12C=CC(=O)C=C2C
InChIInChI=1S/C17H20O5/c1-5-12-9-17(14(19)21-3,15(20)22-4)10-16(12)7-6-13(18)8-11(16)2/h5-8,12H,1,9-10H2,2-4H3/t12-,16+/m1/s1
InChIKeyPDSOGUBTEIJFIG-WBMJQRKESA-N
XLogP1.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.99
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'}

Analyze dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate with MolForge

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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
(1R,2S)-2-Hexadecyl-5-oxo-cyclopent-3-enecarboxylic acid methyl ester
CID 44386753
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate
CID 15479053
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
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
Acutifolane A
CID 42608171

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 102293427) is dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@]12C=CC(=O)C=C2C.
What is the InChIKey of dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is PDSOGUBTEIJFIG-WBMJQRKESA-N. The full InChI is InChI=1S/C17H20O5/c1-5-12-9-17(14(19)21-3,15(20)22-4)10-16(12)7-6-13(18)8-11(16)2/h5-8,12H,1,9-10H2,2-4H3/t12-,16+/m1/s1.
What are the key properties of dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 304.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 102293427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).