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

C15H22O3 — CID 134899399

IUPACethyl (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)OCC
InChIInChI=1S/C15H22O3/c1-3-18-14(17)15-11(2)9-10-12(15)7-5-4-6-8-13(15)16/h12H,2-10H2,1H3/t12-,15-/m0/s1
InChIKeyDWVIEWIIGNWHFV-WFASDCNBSA-N
MW250.34 g/mol
LogP3.04
Rot. Bonds2

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

ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate (PubChem CID 134899399) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
PubChem CID134899399
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (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)OCC
InChIInChI=1S/C15H22O3/c1-3-18-14(17)15-11(2)9-10-12(15)7-5-4-6-8-13(15)16/h12H,2-10H2,1H3/t12-,15-/m0/s1
InChIKeyDWVIEWIIGNWHFV-WFASDCNBSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.04
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'}

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

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 11263851
triethyl (1R,3aS,6aR)-3-methylidene-1,2,3a,4,6,6a-hexahydropentalene-1,5,5-tricarboxylate
CID 11702816
Methyl 2-oxo-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 12476146
Ethyl 1-acetyl-2-methylidenecyclopentane-1-carboxylate
CID 13063373
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
Methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The IUPAC name of ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate (CID 134899399) is ethyl (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 ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The canonical SMILES for ethyl (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)OCC.
What is the InChIKey of ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
The InChIKey is DWVIEWIIGNWHFV-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-18-14(17)15-11(2)9-10-12(15)7-5-4-6-8-13(15)16/h12H,2-10H2,1H3/t12-,15-/m0/s1.
What are the key properties of ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate?
ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate is sourced from PubChem (CID 134899399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).