(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C11H12F2O — CID 102106949

IUPAC(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESC=C[C@@H]1C[C@@H]2C=CC(=O)[C@@H]2[C@H]1C(F)F
InChIInChI=1S/C11H12F2O/c1-2-6-5-7-3-4-8(14)9(7)10(6)11(12)13/h2-4,6-7,9-11H,1,5H2/t6-,7+,9-,10+/m1/s1
InChIKeyXQYDLYSPLZPNFG-KDDQHCCQSA-N
MW198.21 g/mol
LogP2.44
Rot. Bonds2

About (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 102106949) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID102106949
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESC=C[C@@H]1C[C@@H]2C=CC(=O)[C@@H]2[C@H]1C(F)F
InChIInChI=1S/C11H12F2O/c1-2-6-5-7-3-4-8(14)9(7)10(6)11(12)13/h2-4,6-7,9-11H,1,5H2/t6-,7+,9-,10+/m1/s1
InChIKeyXQYDLYSPLZPNFG-KDDQHCCQSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

endo-3a,4,7,7a-Tetrahydro-4,7-methanoinden-1-one
CID 138530
(3S,3aR,6aR)-3-but-3-enyl-2,3,3a,6a-tetrahydropentalene-1,4-dione
CID 90681903
1-(2-Fluoro-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
CID 72805414
1-(2-Fluoro-2-bicyclo[2.2.1]hept-5-enyl)pentan-1-one
CID 102259416
1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 134945575
Bicyclo[3.3.0]oct-2-en-4-one
CID 12935870
(1R,7S)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 102033791
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10866477
(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10964805
(1S,2S,6R,7R)-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11182678
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 12935872

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 102106949) is (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is C=C[C@@H]1C[C@@H]2C=CC(=O)[C@@H]2[C@H]1C(F)F.
What is the InChIKey of (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is XQYDLYSPLZPNFG-KDDQHCCQSA-N. The full InChI is InChI=1S/C11H12F2O/c1-2-6-5-7-3-4-8(14)9(7)10(6)11(12)13/h2-4,6-7,9-11H,1,5H2/t6-,7+,9-,10+/m1/s1.
What are the key properties of (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 198.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 102106949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).