dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C14H18O5 — CID 101110387

IUPACdimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)C[C@@H]2[C@H]1C
InChIInChI=1S/C14H18O5/c1-7-10-6-14(12(16)18-3,13(17)19-4)8(2)9(10)5-11(7)15/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyQPMMZJRKYLUJEM-RKDXNWHRSA-N
MW266.29 g/mol
LogP1.26
Rot. Bonds2

About dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101110387) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101110387
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)C[C@@H]2[C@H]1C
InChIInChI=1S/C14H18O5/c1-7-10-6-14(12(16)18-3,13(17)19-4)8(2)9(10)5-11(7)15/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyQPMMZJRKYLUJEM-RKDXNWHRSA-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'}

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Related Compounds

methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
Diethyl 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
dimethyl 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
3-[7-(Fluoromethyl)-3-hydroxy-4,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3-oxopropanoic acid
CID 170691481
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
diethyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11471505

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 101110387) is dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(=O)C[C@@H]2[C@H]1C.
What is the InChIKey of dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is QPMMZJRKYLUJEM-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H18O5/c1-7-10-6-14(12(16)18-3,13(17)19-4)8(2)9(10)5-11(7)15/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-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 (3R,3aR)-3,6-dimethyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101110387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).