(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one

C15H21FO2 — CID 46218389

IUPAC(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CCC1=COC(=O)[C@@]12F
InChIInChI=1S/C15H21FO2/c1-13(2)7-4-8-14(3)11(13)6-5-10-9-18-12(17)15(10,14)16/h9,11H,4-8H2,1-3H3/t11-,14-,15-/m0/s1
InChIKeyWHXUNBMXIWZSGC-CQDKDKBSSA-N
MW252.33 g/mol
LogP3.76
Rot. Bonds

About (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one

(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one (PubChem CID 46218389) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
PubChem CID46218389
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CCC1=COC(=O)[C@@]12F
InChIInChI=1S/C15H21FO2/c1-13(2)7-4-8-14(3)11(13)6-5-10-9-18-12(17)15(10,14)16/h9,11H,4-8H2,1-3H3/t11-,14-,15-/m0/s1
InChIKeyWHXUNBMXIWZSGC-CQDKDKBSSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

Antrocin
CID 53474706
(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
CID 163029229
(3aR,6aS,10aS)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
CID 163091985
methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxo-ethyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylate
CID 500883
(3aS,6aS,10aR)-7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
CID 89507501
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-(2-oxoethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11818277
Methyl 5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenecarboxylate
CID 586334
methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 22216717
methyl (4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 172231792
ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate
CID 135035104
cis-(-)-Stobadin dihydrochloride
CID 175708
(1R,4aS,8aS)-1-fluoro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 46218278

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The IUPAC name of (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one (CID 46218389) is (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one.
What is the SMILES notation for (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The canonical SMILES for (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one is CC1(C)CCC[C@@]2(C)[C@H]1CCC1=COC(=O)[C@@]12F.
What is the InChIKey of (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
The InChIKey is WHXUNBMXIWZSGC-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H21FO2/c1-13(2)7-4-8-14(3)11(13)6-5-10-9-18-12(17)15(10,14)16/h9,11H,4-8H2,1-3H3/t11-,14-,15-/m0/s1.
What are the key properties of (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one?
(5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one has a molecular weight of 252.33 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS,9bS)-9b-fluoro-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one is sourced from PubChem (CID 46218389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).