(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

C16H25FO2 — CID 164887829

IUPAC(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CC(F)C[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@@H]12
InChIInChI=1S/C16H25FO2/c1-14(2)8-10(17)9-15(3)11(14)5-6-16(4)12(15)7-13(18)19-16/h10-12H,5-9H2,1-4H3/t10?,11?,12-,15+,16-/m1/s1
InChIKeyJBUMAEITAFJOJI-ZWKBYFLUSA-N
MW268.37 g/mol
LogP3.88
Rot. Bonds

About (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 164887829) has the molecular formula C16H25FO2 and a molecular weight of 268.37 g/mol. Its IUPAC name is (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID164887829
Molecular FormulaC16H25FO2
Molecular Weight268.37 g/mol
Exact Mass268.18
IUPAC Name(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CC(F)C[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@@H]12
InChIInChI=1S/C16H25FO2/c1-14(2)8-10(17)9-15(3)11(14)5-6-16(4)12(15)7-13(18)19-16/h10-12H,5-9H2,1-4H3/t10?,11?,12-,15+,16-/m1/s1
InChIKeyJBUMAEITAFJOJI-ZWKBYFLUSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

8-chloro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 162410007
(3aR,8S,9aS,9bR)-3a,6,6,9a-tetramethyl-8-phenyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 166130483
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
O-ethyl (3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-8-yl)sulfanylmethanethioate
CID 138977387
(3aR,9aS,9bR)-3a,9a-dimethyl-4,5,5a,6,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-one
CID 143398960
3a,6,6,9,9a-pentamethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 123771473
(1S,2S,5S,9S,10R,13R,14S)-5,10,14-trimethyl-6,16-dioxapentacyclo[12.3.3.01,13.02,10.05,9]icosane-7,15-dione
CID 18502822
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9b-hexahydro-1H-benzo[e][1]benzofuran-2,9-dione;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,7,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,8-dione;(3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;bis((3aR,5aS,8S,9aS,9bR)-8-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one)
CID 159256680
3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 157371004
[(3aR,7aR)-4,4,7a-trimethyl-2-oxo-3a,5,6,7-tetrahydro-3H-1-benzofuran-5-yl]-bromomercury
CID 11059594
(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one
CID 101289579
CID 100975621
CID 100975621

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 164887829) is (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is CC1(C)CC(F)C[C@@]2(C)C1CC[C@@]1(C)OC(=O)C[C@@H]12.
What is the InChIKey of (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is JBUMAEITAFJOJI-ZWKBYFLUSA-N. The full InChI is InChI=1S/C16H25FO2/c1-14(2)8-10(17)9-15(3)11(14)5-6-16(4)12(15)7-13(18)19-16/h10-12H,5-9H2,1-4H3/t10?,11?,12-,15+,16-/m1/s1.
What are the key properties of (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
(3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 268.37 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS,9bR)-8-fluoro-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 164887829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).