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

C23H24O2 — CID 70667772

IUPAC(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2ccc(C)cc2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C23H24O2/c1-3-15-8-9-17(16-6-4-14(2)5-7-16)13-20(15)21-22(24)18-10-11-19(12-18)23(21)25/h4-9,13,18-19,24H,3,10-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyGWKLHCMLIQSDEB-RBUKOAKNSA-N
MW332.44 g/mol
LogP5.49
Rot. Bonds3

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

(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 70667772) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID70667772
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(-c2ccc(C)cc2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C23H24O2/c1-3-15-8-9-17(16-6-4-14(2)5-7-16)13-20(15)21-22(24)18-10-11-19(12-18)23(21)25/h4-9,13,18-19,24H,3,10-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyGWKLHCMLIQSDEB-RBUKOAKNSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 70667772) is (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(-c2ccc(C)cc2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is GWKLHCMLIQSDEB-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H24O2/c1-3-15-8-9-17(16-6-4-14(2)5-7-16)13-20(15)21-22(24)18-10-11-19(12-18)23(21)25/h4-9,13,18-19,24H,3,10-12H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 332.44 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 70667772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).