2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C21H19FO3 — CID 6929761

IUPAC2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C([C@H]2c3ccccc3Oc3ccc(F)cc32)=C(O)C1
InChIInChI=1S/C21H19FO3/c1-21(2)10-15(23)20(16(24)11-21)19-13-5-3-4-6-17(13)25-18-8-7-12(22)9-14(18)19/h3-9,19,23H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyXBFPBSZIQFBYHD-IBGZPJMESA-N
MW338.38 g/mol
LogP5.26
Rot. Bonds1

About 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 6929761) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID6929761
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C([C@H]2c3ccccc3Oc3ccc(F)cc32)=C(O)C1
InChIInChI=1S/C21H19FO3/c1-21(2)10-15(23)20(16(24)11-21)19-13-5-3-4-6-17(13)25-18-8-7-12(22)9-14(18)19/h3-9,19,23H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyXBFPBSZIQFBYHD-IBGZPJMESA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 6929761) is 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C([C@H]2c3ccccc3Oc3ccc(F)cc32)=C(O)C1.
What is the InChIKey of 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XBFPBSZIQFBYHD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19FO3/c1-21(2)10-15(23)20(16(24)11-21)19-13-5-3-4-6-17(13)25-18-8-7-12(22)9-14(18)19/h3-9,19,23H,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 338.38 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-2-fluoro-9H-xanthen-9-yl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6929761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).