(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

C15H23FO3 — CID 46218502

IUPAC(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C(=O)OC[C@@]12F
InChIInChI=1S/C15H23FO3/c1-12(2)6-4-7-13(3)10(12)5-8-14(18)11(17)19-9-15(13,14)16/h10,18H,4-9H2,1-3H3/t10-,13-,14+,15-/m0/s1
InChIKeyFWFXTTLJPRTESK-HPEDKQMDSA-N
MW270.34 g/mol
LogP2.61
Rot. Bonds

About (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 46218502) has the molecular formula C15H23FO3 and a molecular weight of 270.34 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID46218502
Molecular FormulaC15H23FO3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C(=O)OC[C@@]12F
InChIInChI=1S/C15H23FO3/c1-12(2)6-4-7-13(3)10(12)5-8-14(18)11(17)19-9-15(13,14)16/h10,18H,4-9H2,1-3H3/t10-,13-,14+,15-/m0/s1
InChIKeyFWFXTTLJPRTESK-HPEDKQMDSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683
(1R,3aS,7aR)-1-(furan-3-yl)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-ol
CID 10106081
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437
(1S,2S,7R,10R,12S)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-one
CID 98136961
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
2,6,6,10,11-pentamethyl-14-oxatetracyclo[9.2.1.01,10.02,7]tetradecane
CID 539256
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248
(1S,2S,7S,10R,11S,12R)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-ol
CID 7002179
(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 163106572
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582
2-hydroxy-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 155249953

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 46218502) is (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C(=O)OC[C@@]12F.
What is the InChIKey of (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is FWFXTTLJPRTESK-HPEDKQMDSA-N. The full InChI is InChI=1S/C15H23FO3/c1-12(2)6-4-7-13(3)10(12)5-8-14(18)11(17)19-9-15(13,14)16/h10,18H,4-9H2,1-3H3/t10-,13-,14+,15-/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 270.34 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 46218502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).