dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

C15H20O5 — CID 23629104

IUPACdimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CC(=O)CC/C=C\[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-19-13(17)15(14(18)20-2)8-10-5-3-4-6-12(16)7-11(10)9-15/h3,5,10-11H,4,6-9H2,1-2H3/b5-3-/t10-,11+/m1/s1
InChIKeyHLSNLGAVEHAKCL-ZSZRGSJWSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds2

About dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate

dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 23629104) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID23629104
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2CC(=O)CC/C=C\[C@@H]2C1
InChIInChI=1S/C15H20O5/c1-19-13(17)15(14(18)20-2)8-10-5-3-4-6-12(16)7-11(10)9-15/h3,5,10-11H,4,6-9H2,1-2H3/b5-3-/t10-,11+/m1/s1
InChIKeyHLSNLGAVEHAKCL-ZSZRGSJWSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (CID 23629104) is dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2CC(=O)CC/C=C\[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is HLSNLGAVEHAKCL-ZSZRGSJWSA-N. The full InChI is InChI=1S/C15H20O5/c1-19-13(17)15(14(18)20-2)8-10-5-3-4-6-12(16)7-11(10)9-15/h3,5,10-11H,4,6-9H2,1-2H3/b5-3-/t10-,11+/m1/s1.
What are the key properties of dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8Z,9aR)-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 23629104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).