dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate

C14H18O5 — CID 11032791

IUPACdimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1C(=O)C[C@]2(C)CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C14H18O5/c1-8-9-5-14(11(16)18-3,12(17)19-4)7-13(9,2)6-10(8)15/h9H,1,5-7H2,2-4H3/t9-,13-/m1/s1
InChIKeyALCNWKMUGJOYLP-NOZJJQNGSA-N
MW266.29 g/mol
LogP1.26
Rot. Bonds2

About dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate

dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11032791) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11032791
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1C(=O)C[C@]2(C)CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C14H18O5/c1-8-9-5-14(11(16)18-3,12(17)19-4)7-13(9,2)6-10(8)15/h9H,1,5-7H2,2-4H3/t9-,13-/m1/s1
InChIKeyALCNWKMUGJOYLP-NOZJJQNGSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 7-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 139262230
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-dimethyl (3S,4S)-4-ethenyl-3-methyl-3-(tributylstannylmethyl)cyclopentane-1,1-dicarboxylate
CID 177495904
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 11954660
dimethyl 4-methylidene-3-prop-1-en-2-ylcycloheptane-1,1-dicarboxylate
CID 10801710
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
methyl 3,3,11,11-tetramethyl-9-methylidene-1,5-dioxaspiro[5.5]undecane-10-carboxylate
CID 102007340

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate (CID 11032791) is dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate is C=C1C(=O)C[C@]2(C)CC(C(=O)OC)(C(=O)OC)C[C@H]12.
What is the InChIKey of dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is ALCNWKMUGJOYLP-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-9-5-14(11(16)18-3,12(17)19-4)7-13(9,2)6-10(8)15/h9H,1,5-7H2,2-4H3/t9-,13-/m1/s1.
What are the key properties of dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate?
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11032791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).