dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C14H18O6 — CID 132539452

IUPACdimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1C
InChIInChI=1S/C14H18O6/c1-7-5-9-6-14(12(16)18-3,13(17)19-4)8(2)10(9)11(15)20-7/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeySARYYZZEDAVAQA-AEJSXWLSSA-N
MW282.29 g/mol
LogP1.05
Rot. Bonds2

About dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539452) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539452
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1C
InChIInChI=1S/C14H18O6/c1-7-5-9-6-14(12(16)18-3,13(17)19-4)8(2)10(9)11(15)20-7/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeySARYYZZEDAVAQA-AEJSXWLSSA-N
XLogP1.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Trimethyl 4-vinyl-1,1,3-cyclopentanetricarboxylate
CID 14120308
dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 101471599
dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293433
5-Methyl-5-methoxycarbonylnorborn-2-en-2-yl acetate
CID 129769835
Methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842189
Methyl 4-methoxy-7-methylidene-2-oxo-6-propan-2-ylbicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842240
dimethyl (3aS,7aR)-6-methyl-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 134899641
dimethyl (1R,5R)-1-[(E)-2-methoxyprop-1-enyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135047385

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539452) is dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=C(C)OC(=O)[C@H]2[C@@H]1C.
What is the InChIKey of dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is SARYYZZEDAVAQA-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H18O6/c1-7-5-9-6-14(12(16)18-3,13(17)19-4)8(2)10(9)11(15)20-7/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).