(1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione

C17H20O3 — CID 12757791

IUPAC(1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione
SMILESCOc1ccccc1[C@]1(C)CC[C@]2(C)C(=O)C[C@H]1C2=O
InChIInChI=1S/C17H20O3/c1-16(11-6-4-5-7-13(11)20-3)8-9-17(2)14(18)10-12(16)15(17)19/h4-7,12H,8-10H2,1-3H3/t12-,16-,17+/m0/s1
InChIKeySVHYSZJAVZTSJI-AFAVFJNCSA-N
MW272.34 g/mol
LogP2.91
Rot. Bonds2

About (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione

(1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione (PubChem CID 12757791) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione.

Molecular Properties

Compound Name(1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione
PubChem CID12757791
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione
SMILESCOc1ccccc1[C@]1(C)CC[C@]2(C)C(=O)C[C@H]1C2=O
InChIInChI=1S/C17H20O3/c1-16(11-6-4-5-7-13(11)20-3)8-9-17(2)14(18)10-12(16)15(17)19/h4-7,12H,8-10H2,1-3H3/t12-,16-,17+/m0/s1
InChIKeySVHYSZJAVZTSJI-AFAVFJNCSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione?
The IUPAC name of (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione (CID 12757791) is (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione.
What is the SMILES notation for (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione?
The canonical SMILES for (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione is COc1ccccc1[C@]1(C)CC[C@]2(C)C(=O)C[C@H]1C2=O.
What is the InChIKey of (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione?
The InChIKey is SVHYSZJAVZTSJI-AFAVFJNCSA-N. The full InChI is InChI=1S/C17H20O3/c1-16(11-6-4-5-7-13(11)20-3)8-9-17(2)14(18)10-12(16)15(17)19/h4-7,12H,8-10H2,1-3H3/t12-,16-,17+/m0/s1.
What are the key properties of (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione?
(1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione has a molecular weight of 272.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-(2-methoxyphenyl)-2,5-dimethylbicyclo[3.2.1]octane-6,8-dione is sourced from PubChem (CID 12757791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).