(1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione

C34H36O6 — CID 139045043

IUPAC(1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione
SMILESC[C@]12CC[C@@H](CC(=O)c3ccccc3)[C@H](CC1=O)C2=O.C[C@]12CC[C@@H](CC(=O)c3ccccc3)[C@H](CC1=O)C2=O
InChIInChI=1S/2C17H18O3/c2*1-17-8-7-12(13(16(17)20)10-15(17)19)9-14(18)11-5-3-2-4-6-11/h2*2-6,12-13H,7-10H2,1H3/t2*12-,13-,17-/m00/s1
InChIKeyQOFARHPJYLDQQT-NQHNPNRJSA-N
MW540.66 g/mol
LogP5.67
Rot. Bonds6

About (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione

(1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione (PubChem CID 139045043) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione.

Molecular Properties

Compound Name(1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione
PubChem CID139045043
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name(1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione
SMILESC[C@]12CC[C@@H](CC(=O)c3ccccc3)[C@H](CC1=O)C2=O.C[C@]12CC[C@@H](CC(=O)c3ccccc3)[C@H](CC1=O)C2=O
InChIInChI=1S/2C17H18O3/c2*1-17-8-7-12(13(16(17)20)10-15(17)19)9-14(18)11-5-3-2-4-6-11/h2*2-6,12-13H,7-10H2,1H3/t2*12-,13-,17-/m00/s1
InChIKeyQOFARHPJYLDQQT-NQHNPNRJSA-N
XLogP5.67
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione?
The IUPAC name of (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione (CID 139045043) is (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione.
What is the SMILES notation for (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione?
The canonical SMILES for (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione is C[C@]12CC[C@@H](CC(=O)c3ccccc3)[C@H](CC1=O)C2=O.C[C@]12CC[C@@H](CC(=O)c3ccccc3)[C@H](CC1=O)C2=O.
What is the InChIKey of (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione?
The InChIKey is QOFARHPJYLDQQT-NQHNPNRJSA-N. The full InChI is InChI=1S/2C17H18O3/c2*1-17-8-7-12(13(16(17)20)10-15(17)19)9-14(18)11-5-3-2-4-6-11/h2*2-6,12-13H,7-10H2,1H3/t2*12-,13-,17-/m00/s1.
What are the key properties of (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione?
(1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione has a molecular weight of 540.66 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-methyl-2-phenacylbicyclo[3.2.1]octane-6,8-dione is sourced from PubChem (CID 139045043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).