(3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C15H14ClFO2 — CID 59915066

IUPAC(3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H14ClFO2/c1-9-4-11-8-19-14(18)15(11,6-9)7-10-2-3-13(17)12(16)5-10/h2-3,5,11H,1,4,6-8H2/t11-,15+/m1/s1
InChIKeyKNCZJKSVQKZOKF-ABAIWWIYSA-N
MW280.73 g/mol
LogP3.53
Rot. Bonds2

About (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

(3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 59915066) has the molecular formula C15H14ClFO2 and a molecular weight of 280.73 g/mol. Its IUPAC name is (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID59915066
Molecular FormulaC15H14ClFO2
Molecular Weight280.73 g/mol
Exact Mass280.07
IUPAC Name(3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H14ClFO2/c1-9-4-11-8-19-14(18)15(11,6-9)7-10-2-3-13(17)12(16)5-10/h2-3,5,11H,1,4,6-8H2/t11-,15+/m1/s1
InChIKeyKNCZJKSVQKZOKF-ABAIWWIYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 59915066) is (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1C[C@@H]2COC(=O)[C@]2(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is KNCZJKSVQKZOKF-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H14ClFO2/c1-9-4-11-8-19-14(18)15(11,6-9)7-10-2-3-13(17)12(16)5-10/h2-3,5,11H,1,4,6-8H2/t11-,15+/m1/s1.
What are the key properties of (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
(3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 280.73 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-[(3-chloro-4-fluorophenyl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 59915066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).