(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C16H16O3 — CID 15882008

IUPAC(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCc1ccc(C(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C16H16O3/c1-8-2-4-9(5-3-8)15(17)13-10-6-11-12(7-10)19-16(18)14(11)13/h2-5,10-14H,6-7H2,1H3/t10-,11+,12-,13+,14-/m1/s1
InChIKeyBZZOLCLWTHOKGU-XHJNMGKDSA-N
MW256.30 g/mol
LogP2.38
Rot. Bonds2

About (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 15882008) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID15882008
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCc1ccc(C(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)cc1
InChIInChI=1S/C16H16O3/c1-8-2-4-9(5-3-8)15(17)13-10-6-11-12(7-10)19-16(18)14(11)13/h2-5,10-14H,6-7H2,1H3/t10-,11+,12-,13+,14-/m1/s1
InChIKeyBZZOLCLWTHOKGU-XHJNMGKDSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-2-oxoethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
CID 6497082
[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methyl-4-oxo-4-phenylbutanoate
CID 138963439
[2-(4-fluorophenyl)-2-oxoethyl] (1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 125678289
[2-(4-fluorophenyl)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 125678296
[2-(4-fluorophenyl)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 125678298
[2-(4-fluorophenyl)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 125678301
(7,7-Dimethyl-1-phenacyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 429370
2-oxo-2-phenylethyl 2-oxohexahydro-2H-3,5-methanocyclopenta[b]furan-7-carboxylate
CID 24229079
7-(phenylcarbonyl)hexahydro-2H-3,5-methanocyclopenta[b]furan-2-one
CID 43883187
(1R,2S,3S,4R,5R)-5-hydroxy-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 642905
methyl (1R,2S,3S,4S)-3-(4-methylbenzoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 102601295
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) 4-butan-2-ylbenzoate
CID 58711362

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 15882008) is (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is Cc1ccc(C(=O)[C@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@@H]4C3)cc1.
What is the InChIKey of (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is BZZOLCLWTHOKGU-XHJNMGKDSA-N. The full InChI is InChI=1S/C16H16O3/c1-8-2-4-9(5-3-8)15(17)13-10-6-11-12(7-10)19-16(18)14(11)13/h2-5,10-14H,6-7H2,1H3/t10-,11+,12-,13+,14-/m1/s1.
What are the key properties of (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 256.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R,9S)-9-(4-methylbenzoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 15882008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).