(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one

C21H19FO2 — CID 139038791

IUPAC(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one
SMILESCCCC1=Cc2ccccc2[C@]12C(=O)c1ccc(F)cc1[C@]2(C)O
InChIInChI=1S/C21H19FO2/c1-3-6-14-11-13-7-4-5-8-17(13)21(14)19(23)16-10-9-15(22)12-18(16)20(21,2)24/h4-5,7-12,24H,3,6H2,1-2H3/t20-,21-/m0/s1
InChIKeyTYTFBVJTMXHGCY-SFTDATJTSA-N
MW322.38 g/mol
LogP4.36
Rot. Bonds2

About (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one

(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one (PubChem CID 139038791) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one.

Molecular Properties

Compound Name(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one
PubChem CID139038791
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one
SMILESCCCC1=Cc2ccccc2[C@]12C(=O)c1ccc(F)cc1[C@]2(C)O
InChIInChI=1S/C21H19FO2/c1-3-6-14-11-13-7-4-5-8-17(13)21(14)19(23)16-10-9-15(22)12-18(16)20(21,2)24/h4-5,7-12,24H,3,6H2,1-2H3/t20-,21-/m0/s1
InChIKeyTYTFBVJTMXHGCY-SFTDATJTSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[9-Hydroxy-9-(trifluoromethyl)fluoren-4-yl]ethanone
CID 59492519
PHENINDIONE_met001
CID 74966460
Cyclopropyl-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]methanone
CID 59492608
1-[9-Hydroxy-9-(trifluoromethyl)fluoren-4-yl]propan-1-one
CID 59492702
1-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]ethanone
CID 59492906
Cyclopentyl-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]methanone
CID 59493035
2-(4-Fluorophenyl)-2-(hydroxymethyl)indene-1,3-dione
CID 5085883
3-Hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2,3-dihydroinden-1-one
CID 44409480
9-Hydroxy-9-pivaloylfluorene
CID 132698
(2E)-2-[cyclohexen-1-yl(fluoro)methylidene]-3-hydroxy-3H-inden-1-one
CID 175133581
(2E)-2-[fluoro-(4-fluorophenyl)methylidene]-3-hydroxy-3H-inden-1-one
CID 175138902
(2E)-2-[fluoro(phenyl)methylidene]-3-hydroxy-3H-inden-1-one
CID 175138905

Frequently Asked Questions

What is the IUPAC name of (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one?
The IUPAC name of (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one (CID 139038791) is (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one.
What is the SMILES notation for (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one?
The canonical SMILES for (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one is CCCC1=Cc2ccccc2[C@]12C(=O)c1ccc(F)cc1[C@]2(C)O.
What is the InChIKey of (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one?
The InChIKey is TYTFBVJTMXHGCY-SFTDATJTSA-N. The full InChI is InChI=1S/C21H19FO2/c1-3-6-14-11-13-7-4-5-8-17(13)21(14)19(23)16-10-9-15(22)12-18(16)20(21,2)24/h4-5,7-12,24H,3,6H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one?
(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one has a molecular weight of 322.38 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one is sourced from PubChem (CID 139038791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).