(3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid

C15H17ClO3 — CID 46217882

IUPAC(3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
SMILESC=C1C(=O)C(Cl)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C
InChIInChI=1S/C15H17ClO3/c1-7-12(17)11(16)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8,10H,1,4-6H2,2-3H3,(H,18,19)/t8-,10+,14-,15+/m0/s1
InChIKeyKUFNUUMXIJNLKX-LLQQRXHISA-N
MW280.75 g/mol
LogP3.15
Rot. Bonds1

About (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid

(3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid (PubChem CID 46217882) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
PubChem CID46217882
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name(3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
SMILESC=C1C(=O)C(Cl)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C
InChIInChI=1S/C15H17ClO3/c1-7-12(17)11(16)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8,10H,1,4-6H2,2-3H3,(H,18,19)/t8-,10+,14-,15+/m0/s1
InChIKeyKUFNUUMXIJNLKX-LLQQRXHISA-N
XLogP3.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
The IUPAC name of (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid (CID 46217882) is (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid.
What is the SMILES notation for (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
The canonical SMILES for (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid is C=C1C(=O)C(Cl)=C2C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C.
What is the InChIKey of (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
The InChIKey is KUFNUUMXIJNLKX-LLQQRXHISA-N. The full InChI is InChI=1S/C15H17ClO3/c1-7-12(17)11(16)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8,10H,1,4-6H2,2-3H3,(H,18,19)/t8-,10+,14-,15+/m0/s1.
What are the key properties of (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid?
(3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid has a molecular weight of 280.75 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,5S,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid is sourced from PubChem (CID 46217882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).