(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one

C16H20O — CID 25258871

IUPAC(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one
SMILESC=C[C@@H]1C[C@@H]2C=C[C@@H]3CC=CC[C@@H]3C(=O)[C@@H]2C1
InChIInChI=1S/C16H20O/c1-2-11-9-13-8-7-12-5-3-4-6-14(12)16(17)15(13)10-11/h2-4,7-8,11-15H,1,5-6,9-10H2/t11-,12+,13+,14+,15-/m1/s1
InChIKeyAALWLLCDYMXQIK-CAEXGNQWSA-N
MW228.33 g/mol
LogP3.54
Rot. Bonds1

About (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one

(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one (PubChem CID 25258871) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one.

Molecular Properties

Compound Name(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one
PubChem CID25258871
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one
SMILESC=C[C@@H]1C[C@@H]2C=C[C@@H]3CC=CC[C@@H]3C(=O)[C@@H]2C1
InChIInChI=1S/C16H20O/c1-2-11-9-13-8-7-12-5-3-4-6-14(12)16(17)15(13)10-11/h2-4,7-8,11-15H,1,5-6,9-10H2/t11-,12+,13+,14+,15-/m1/s1
InChIKeyAALWLLCDYMXQIK-CAEXGNQWSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one?
The IUPAC name of (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one (CID 25258871) is (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one.
What is the SMILES notation for (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one?
The canonical SMILES for (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one is C=C[C@@H]1C[C@@H]2C=C[C@@H]3CC=CC[C@@H]3C(=O)[C@@H]2C1.
What is the InChIKey of (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one?
The InChIKey is AALWLLCDYMXQIK-CAEXGNQWSA-N. The full InChI is InChI=1S/C16H20O/c1-2-11-9-13-8-7-12-5-3-4-6-14(12)16(17)15(13)10-11/h2-4,7-8,11-15H,1,5-6,9-10H2/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one?
(2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one has a molecular weight of 228.33 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5aS,9aS,10aR)-2-ethenyl-2,3,3a,5a,6,9,9a,10a-octahydro-1H-benzo[f]azulen-10-one is sourced from PubChem (CID 25258871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).