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

C21H19ClO2 — CID 70667776

IUPAC(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2cccc(Cl)c2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C21H19ClO2/c1-12-5-6-14(13-3-2-4-17(22)10-13)11-18(12)19-20(23)15-7-8-16(9-15)21(19)24/h2-6,10-11,15-16,23H,7-9H2,1H3/t15-,16+/m0/s1
InChIKeyZAAOEXBDUFIVBI-JKSUJKDBSA-N
MW338.83 g/mol
LogP5.58
Rot. Bonds2

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

(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 70667776) has the molecular formula C21H19ClO2 and a molecular weight of 338.83 g/mol. Its IUPAC name is (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID70667776
Molecular FormulaC21H19ClO2
Molecular Weight338.83 g/mol
Exact Mass338.11
IUPAC Name(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2cccc(Cl)c2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O
InChIInChI=1S/C21H19ClO2/c1-12-5-6-14(13-3-2-4-17(22)10-13)11-18(12)19-20(23)15-7-8-16(9-15)21(19)24/h2-6,10-11,15-16,23H,7-9H2,1H3/t15-,16+/m0/s1
InChIKeyZAAOEXBDUFIVBI-JKSUJKDBSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.83
LogP ≤ 55.58
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-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 70667776) is (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2cccc(Cl)c2)cc1C1=C(O)[C@H]2CC[C@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ZAAOEXBDUFIVBI-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H19ClO2/c1-12-5-6-14(13-3-2-4-17(22)10-13)11-18(12)19-20(23)15-7-8-16(9-15)21(19)24/h2-6,10-11,15-16,23H,7-9H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-3-[5-(3-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 338.83 g/mol, XLogP of 5.58, 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-chlorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 70667776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).