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

C22H21ClO2 — CID 70667828

IUPAC(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(C)c(C3=C(O)[C@H]4CC[C@H](C4)C3=O)c2)cc1Cl
InChIInChI=1S/C22H21ClO2/c1-12-3-5-14(15-6-4-13(2)19(23)11-15)10-18(12)20-21(24)16-7-8-17(9-16)22(20)25/h3-6,10-11,16-17,24H,7-9H2,1-2H3/t16-,17+/m0/s1
InChIKeyUTVIJIARRGIKKR-DLBZAZTESA-N
MW352.86 g/mol
LogP5.89
Rot. Bonds2

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

(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 70667828) has the molecular formula C22H21ClO2 and a molecular weight of 352.86 g/mol. Its IUPAC name is (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID70667828
Molecular FormulaC22H21ClO2
Molecular Weight352.86 g/mol
Exact Mass352.12
IUPAC Name(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2ccc(C)c(C3=C(O)[C@H]4CC[C@H](C4)C3=O)c2)cc1Cl
InChIInChI=1S/C22H21ClO2/c1-12-3-5-14(15-6-4-13(2)19(23)11-15)10-18(12)20-21(24)16-7-8-17(9-16)22(20)25/h3-6,10-11,16-17,24H,7-9H2,1-2H3/t16-,17+/m0/s1
InChIKeyUTVIJIARRGIKKR-DLBZAZTESA-N
XLogP5.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.86
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 70667828) is (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2ccc(C)c(C3=C(O)[C@H]4CC[C@H](C4)C3=O)c2)cc1Cl.
What is the InChIKey of (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is UTVIJIARRGIKKR-DLBZAZTESA-N. The full InChI is InChI=1S/C22H21ClO2/c1-12-3-5-14(15-6-4-13(2)19(23)11-15)10-18(12)20-21(24)16-7-8-17(9-16)22(20)25/h3-6,10-11,16-17,24H,7-9H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 352.86 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(3-chloro-4-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 70667828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).