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

C16H17ClO5 — CID 102293432

IUPACdimethyl (4S,5S)-10-chloro-4-ethenyl-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=C2Cl
InChIInChI=1S/C16H17ClO5/c1-4-10-8-16(13(19)21-2,14(20)22-3)9-15(10)6-5-11(18)7-12(15)17/h4-7,10H,1,8-9H2,2-3H3/t10-,15-/m1/s1
InChIKeyCIPZZKLMAHFFTK-MEBBXXQBSA-N
MW324.76 g/mol
LogP2.16
Rot. Bonds3

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

dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 102293432) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID102293432
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Namedimethyl (4S,5S)-10-chloro-4-ethenyl-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=C2Cl
InChIInChI=1S/C16H17ClO5/c1-4-10-8-16(13(19)21-2,14(20)22-3)9-15(10)6-5-11(18)7-12(15)17/h4-7,10H,1,8-9H2,2-3H3/t10-,15-/m1/s1
InChIKeyCIPZZKLMAHFFTK-MEBBXXQBSA-N
XLogP2.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.16
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)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (4R,5R)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 49843752
dimethyl (4R,5R)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 53356254
dimethyl (4R)-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102051930
dimethyl (4R)-8-oxo-4-[(E)-prop-1-enyl]spiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102052603
dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293427
dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293433
Dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 134944149
dimethyl (1R,3aS,4S,7aS)-1,4,7a-trimethyl-3-methylidene-5-oxo-2,3a-dihydroindene-1,4-dicarboxylate
CID 135028460
dimethyl (4R)-6,10-dichloro-8-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)-4-ethenylspiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 138977731
dimethyl (3R,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 11066469
dimethyl (3S,3aR,6S,7aR)-6-chloro-3-ethenyl-2,3,3a,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 14934547
Dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 71623964

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 102293432) is dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-10-chloro-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)C[C@]12C=CC(=O)C=C2Cl.
What is the InChIKey of dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is CIPZZKLMAHFFTK-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-4-10-8-16(13(19)21-2,14(20)22-3)9-15(10)6-5-11(18)7-12(15)17/h4-7,10H,1,8-9H2,2-3H3/t10-,15-/m1/s1.
What are the key properties of dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 324.76 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-10-chloro-4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 102293432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).