methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate

C14H20O3 — CID 15358062

IUPACmethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCCCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C14H20O3/c1-10-8-9-11-6-4-3-5-7-12(15)14(10,11)13(16)17-2/h11H,1,3-9H2,2H3/t11-,14-/m0/s1
InChIKeyLZQMYJDVWFDRMD-FZMZJTMJSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds1

About methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate

methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate (PubChem CID 15358062) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
PubChem CID15358062
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCCCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C14H20O3/c1-10-8-9-11-6-4-3-5-7-12(15)14(10,11)13(16)17-2/h11H,1,3-9H2,2H3/t11-,14-/m0/s1
InChIKeyLZQMYJDVWFDRMD-FZMZJTMJSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The IUPAC name of methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate (CID 15358062) is methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The canonical SMILES for methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate is C=C1CC[C@@H]2CCCCCC(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The InChIKey is LZQMYJDVWFDRMD-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-8-9-11-6-4-3-5-7-12(15)14(10,11)13(16)17-2/h11H,1,3-9H2,2H3/t11-,14-/m0/s1.
What are the key properties of methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate is sourced from PubChem (CID 15358062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).