(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C28H29NO3 — CID 123307266

IUPAC(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc3ccccc3n2)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C28H29NO3/c1-5-17-10-12-19(32-23-13-11-18-8-6-7-9-22(18)29-23)16-20(17)24-25(30)21-14-15-28(4,26(24)31)27(21,2)3/h6-13,16,21,24H,5,14-15H2,1-4H3/t21-,24?,28+/m0/s1
InChIKeyUAVLNVSINUTMDZ-QDGAEUMWSA-N
MW427.54 g/mol
LogP6.27
Rot. Bonds4

About (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 123307266) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID123307266
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc3ccccc3n2)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C28H29NO3/c1-5-17-10-12-19(32-23-13-11-18-8-6-7-9-22(18)29-23)16-20(17)24-25(30)21-14-15-28(4,26(24)31)27(21,2)3/h6-13,16,21,24H,5,14-15H2,1-4H3/t21-,24?,28+/m0/s1
InChIKeyUAVLNVSINUTMDZ-QDGAEUMWSA-N
XLogP6.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 123307266) is (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc3ccccc3n2)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C.
What is the InChIKey of (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UAVLNVSINUTMDZ-QDGAEUMWSA-N. The full InChI is InChI=1S/C28H29NO3/c1-5-17-10-12-19(32-23-13-11-18-8-6-7-9-22(18)29-23)16-20(17)24-25(30)21-14-15-28(4,26(24)31)27(21,2)3/h6-13,16,21,24H,5,14-15H2,1-4H3/t21-,24?,28+/m0/s1.
What are the key properties of (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 427.54 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 123307266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).