dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate

C15H20O4 — CID 102002824

IUPACdimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(C(=O)OC)C(=O)OC)[C@@H]12
InChIInChI=1S/C15H20O4/c1-9-5-7-15(2)8-6-10(12(9)15)11(13(16)18-3)14(17)19-4/h6,8,10-12H,1,5,7H2,2-4H3/t10-,12-,15+/m1/s1
InChIKeyJHZOSRUCTYGZMK-HCKVZZMMSA-N
MW264.32 g/mol
LogP2.11
Rot. Bonds3

About dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate

dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate (PubChem CID 102002824) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate
PubChem CID102002824
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate
SMILESC=C1CC[C@@]2(C)C=C[C@H](C(C(=O)OC)C(=O)OC)[C@@H]12
InChIInChI=1S/C15H20O4/c1-9-5-7-15(2)8-6-10(12(9)15)11(13(16)18-3)14(17)19-4/h6,8,10-12H,1,5,7H2,2-4H3/t10-,12-,15+/m1/s1
InChIKeyJHZOSRUCTYGZMK-HCKVZZMMSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
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 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl (3aS,4R,6aR)-4-but-3-enyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10705091
dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
CID 10859918
dimethyl (3aS,4Z,8aS)-4-(2,2-dimethylpropylidene)-1,3,3a,5,6,8a-hexahydroazulene-2,2-dicarboxylate
CID 10969263
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
CID 11011395

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate (CID 102002824) is dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate is C=C1CC[C@@]2(C)C=C[C@H](C(C(=O)OC)C(=O)OC)[C@@H]12.
What is the InChIKey of dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate?
The InChIKey is JHZOSRUCTYGZMK-HCKVZZMMSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-7-15(2)8-6-10(12(9)15)11(13(16)18-3)14(17)19-4/h6,8,10-12H,1,5,7H2,2-4H3/t10-,12-,15+/m1/s1.
What are the key properties of dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate?
dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]propanedioate is sourced from PubChem (CID 102002824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).