(3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one

C22H23FO3 — CID 56623437

IUPAC(3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
SMILESCCC(Oc1cc(O)c2c(c1)[C@H]1CCC[C@H]1CC2=O)c1cccc(F)c1
InChIInChI=1S/C22H23FO3/c1-2-21(14-6-3-7-15(23)9-14)26-16-11-18-17-8-4-5-13(17)10-19(24)22(18)20(25)12-16/h3,6-7,9,11-13,17,21,25H,2,4-5,8,10H2,1H3/t13-,17-,21?/m0/s1
InChIKeyBTBOVLIXFYMAIV-PMJXDKCKSA-N
MW354.42 g/mol
LogP5.53
Rot. Bonds4

About (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one

(3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one (PubChem CID 56623437) has the molecular formula C22H23FO3 and a molecular weight of 354.42 g/mol. Its IUPAC name is (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one.

Molecular Properties

Compound Name(3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
PubChem CID56623437
Molecular FormulaC22H23FO3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name(3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
SMILESCCC(Oc1cc(O)c2c(c1)[C@H]1CCC[C@H]1CC2=O)c1cccc(F)c1
InChIInChI=1S/C22H23FO3/c1-2-21(14-6-3-7-15(23)9-14)26-16-11-18-17-8-4-5-13(17)10-19(24)22(18)20(25)12-16/h3,6-7,9,11-13,17,21,25H,2,4-5,8,10H2,1H3/t13-,17-,21?/m0/s1
InChIKeyBTBOVLIXFYMAIV-PMJXDKCKSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyloxy-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 62383124
2-cyclobutyloxy-2-(3-fluorophenyl)-N-methylethanamine
CID 62383123
N-(2-cyclobutylethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871847
2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 114872179
(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94189877
1-[2-bromo-1-(2-ethylcyclohexyl)oxyethyl]-3-fluorobenzene
CID 63468080
[2-[1-(3-fluorophenyl)propylamino]cyclohexyl]methanol
CID 102612788
N-[1-(3-fluorophenyl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 114871531
2-(2-cyclopropylethoxy)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 106204917
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
1-fluoro-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774271
N-[1-(3-fluorophenyl)propyl]-2,6-dimethylpiperidin-1-amine
CID 114871776

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
The IUPAC name of (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one (CID 56623437) is (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one.
What is the SMILES notation for (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
The canonical SMILES for (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one is CCC(Oc1cc(O)c2c(c1)[C@H]1CCC[C@H]1CC2=O)c1cccc(F)c1.
What is the InChIKey of (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
The InChIKey is BTBOVLIXFYMAIV-PMJXDKCKSA-N. The full InChI is InChI=1S/C22H23FO3/c1-2-21(14-6-3-7-15(23)9-14)26-16-11-18-17-8-4-5-13(17)10-19(24)22(18)20(25)12-16/h3,6-7,9,11-13,17,21,25H,2,4-5,8,10H2,1H3/t13-,17-,21?/m0/s1.
What are the key properties of (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one?
(3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one has a molecular weight of 354.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-[1-(3-fluorophenyl)propoxy]-6-hydroxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one is sourced from PubChem (CID 56623437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).