(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

C14H19FO2 — CID 59975396

IUPAC(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2[C@H]1CCC[C@@H]2F
InChIInChI=1S/C14H19FO2/c1-7-9-4-3-5-12(15)10(9)6-11-13(7)8(2)17-14(11)16/h6-9,11-13H,3-5H2,1-2H3/t7-,8+,9-,11+,12-,13+/m0/s1
InChIKeyAXYSEMJTAJEFFK-IGOYIBQOSA-N
MW238.30 g/mol
LogP2.88
Rot. Bonds

About (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 59975396) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID59975396
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2[C@H]1CCC[C@@H]2F
InChIInChI=1S/C14H19FO2/c1-7-9-4-3-5-12(15)10(9)6-11-13(7)8(2)17-14(11)16/h6-9,11-13H,3-5H2,1-2H3/t7-,8+,9-,11+,12-,13+/m0/s1
InChIKeyAXYSEMJTAJEFFK-IGOYIBQOSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (CID 59975396) is (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is C[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2[C@H]1CCC[C@@H]2F.
What is the InChIKey of (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is AXYSEMJTAJEFFK-IGOYIBQOSA-N. The full InChI is InChI=1S/C14H19FO2/c1-7-9-4-3-5-12(15)10(9)6-11-13(7)8(2)17-14(11)16/h6-9,11-13H,3-5H2,1-2H3/t7-,8+,9-,11+,12-,13+/m0/s1.
What are the key properties of (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
(1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 238.30 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,8aS,9S,9aS)-5-fluoro-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 59975396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).