dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate

C12H14O6 — CID 54712109

IUPACdimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2C(C(=O)OC)=C(O)C[C@H]12
InChIInChI=1S/C12H14O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-6,13-14H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyPYJGYFRREXXUPB-WDSKDSINSA-N
MW254.24 g/mol
LogP1.00
Rot. Bonds2

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

dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate (PubChem CID 54712109) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
PubChem CID54712109
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2C(C(=O)OC)=C(O)C[C@H]12
InChIInChI=1S/C12H14O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-6,13-14H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyPYJGYFRREXXUPB-WDSKDSINSA-N
XLogP1.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tetramethyl (1S,3aR,4S,6aR)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 101934532
Tetramethyl 2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 54679338
Tetramethyl cis,cis-3,7-dihydroxybicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 54715751
Tetramethyl cis,cis-3,7-dihydroxy-1,5-dimethylbicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060408
dimethyl (3aR,6aR)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
CID 54683263
Dimethyl 2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
CID 76170102
tetramethyl (1S,3aR,4R,6aR)-3a-ethyl-2,5-dihydroxy-6a-methyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
CID 98126910
methyl (5RS) 2-methoxy-5-hydroxymethyl-1-cyclopentenecarboxylate
CID 13194898
tetramethyl (3aS,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 54682742
2,5-Dihydroxy-6-methoxycarbonyl-1,3a,4,6a-tetrahydropentalene-1,3,4-tricarboxylic acid
CID 70374545
2,5-Dihydroxy-6-methoxycarbonyl-3,3a,6,6a-tetrahydropentalene-1,3,4-tricarboxylic acid
CID 70374546
methyl (4R)-2-hydroxy-4-methylcyclopentene-1-carboxylate
CID 142956918

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The IUPAC name of dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate (CID 54712109) is dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate is COC(=O)C1=C(O)C[C@@H]2C(C(=O)OC)=C(O)C[C@H]12.
What is the InChIKey of dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The InChIKey is PYJGYFRREXXUPB-WDSKDSINSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-6,13-14H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6aS)-2,5-dihydroxy-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate is sourced from PubChem (CID 54712109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).