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

C16H22O5 — CID 139117954

IUPACdimethyl (3aR,8Z,9aS)-9-methyl-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)[C@H]2C1
InChIInChI=1S/C16H22O5/c1-10-5-4-6-12(17)7-11-8-16(9-13(10)11,14(18)20-2)15(19)21-3/h5,11,13H,4,6-9H2,1-3H3/b10-5-/t11-,13+/m0/s1
InChIKeyDZVCFFCQIGGREA-ICABLKIKSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds2

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

dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (PubChem CID 139117954) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate
PubChem CID139117954
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl (3aR,8Z,9aS)-9-methyl-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)[C@H]2C1
InChIInChI=1S/C16H22O5/c1-10-5-4-6-12(17)7-11-8-16(9-13(10)11,14(18)20-2)15(19)21-3/h5,11,13H,4,6-9H2,1-3H3/b10-5-/t11-,13+/m0/s1
InChIKeyDZVCFFCQIGGREA-ICABLKIKSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.04
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,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate (CID 139117954) is dimethyl (3aR,8Z,9aS)-9-methyl-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,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8Z,9aS)-9-methyl-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)[C@H]2C1.
What is the InChIKey of dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
The InChIKey is DZVCFFCQIGGREA-ICABLKIKSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-5-4-6-12(17)7-11-8-16(9-13(10)11,14(18)20-2)15(19)21-3/h5,11,13H,4,6-9H2,1-3H3/b10-5-/t11-,13+/m0/s1.
What are the key properties of dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate?
dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8Z,9aS)-9-methyl-5-oxo-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulene-2,2-dicarboxylate is sourced from PubChem (CID 139117954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).