(1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C21H19FO2 — CID 58509665

IUPAC(1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccccc2F)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H19FO2/c1-12-6-7-13(16-4-2-3-5-18(16)22)11-17(12)19-20(23)14-8-9-15(10-14)21(19)24/h2-7,11,14-15,23H,8-10H2,1H3/t14-,15+/m1/s1
InChIKeyQLVFHOYLLJVWPL-CABCVRRESA-N
MW322.38 g/mol
LogP5.07
Rot. Bonds2

About (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58509665) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID58509665
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name(1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccccc2F)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C21H19FO2/c1-12-6-7-13(16-4-2-3-5-18(16)22)11-17(12)19-20(23)14-8-9-15(10-14)21(19)24/h2-7,11,14-15,23H,8-10H2,1H3/t14-,15+/m1/s1
InChIKeyQLVFHOYLLJVWPL-CABCVRRESA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 58509665) is (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccccc2F)cc1C1=C(O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QLVFHOYLLJVWPL-CABCVRRESA-N. The full InChI is InChI=1S/C21H19FO2/c1-12-6-7-13(16-4-2-3-5-18(16)22)11-17(12)19-20(23)14-8-9-15(10-14)21(19)24/h2-7,11,14-15,23H,8-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 322.38 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58509665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).