(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

C17H18O2 — CID 139040041

IUPAC(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESC[C@]12C(=O)[C@](C)(C[C@@H]1c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C17H18O2/c1-16-10-12(11-6-4-3-5-7-11)17(2,15(16)18)14-9-8-13(16)19-14/h3-9,12-14H,10H2,1-2H3/t12-,13-,14+,16-,17+/m1/s1
InChIKeyRZRPPVPVNVOXPO-WDTWZTHCSA-N
MW254.33 g/mol
LogP3.09
Rot. Bonds1

About (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one

(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (PubChem CID 139040041) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.

Molecular Properties

Compound Name(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
PubChem CID139040041
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
SMILESC[C@]12C(=O)[C@](C)(C[C@@H]1c1ccccc1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C17H18O2/c1-16-10-12(11-6-4-3-5-7-11)17(2,15(16)18)14-9-8-13(16)19-14/h3-9,12-14H,10H2,1-2H3/t12-,13-,14+,16-,17+/m1/s1
InChIKeyRZRPPVPVNVOXPO-WDTWZTHCSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(Benzyloxy)-8,8-dimethylbicyclo[3.2.1]octan-2-one
CID 376777
7-[(1E,3Z)-2-fluoropenta-1,3-dienyl]-6-methyl-3-phenyl-3,5,5a,6,7,9a-hexahydro-2H-1-benzoxepin-4-one
CID 145204705
2,4-Diphenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413213
1-[(1R,2S,4R)-1-phenyl-2-phenylmethoxy-4-prop-1-en-2-ylcyclopentyl]ethanone
CID 15396403
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44605938
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-(4-methylphenyl)-3-oxabicyclo[3.2.1]octan-8-one
CID 44606103
(1R,5R,7R)-1-(2,2-diphenylethenyl)-7-heptyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44606274
(1R,5R)-2-phenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888045
1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone
CID 134907450
(1S,5R)-2,4-diphenyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134922771
cis-(2R,4S)-4-butyl-2-methyl-2-(phenylmethoxymethyl)cyclopentane-1,3-dione
CID 134945832
1-[(1S,5S,6S)-3-methyl-6-phenyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
CID 134969491

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The IUPAC name of (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one (CID 139040041) is (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one.
What is the SMILES notation for (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The canonical SMILES for (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is C[C@]12C(=O)[C@](C)(C[C@@H]1c1ccccc1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
The InChIKey is RZRPPVPVNVOXPO-WDTWZTHCSA-N. The full InChI is InChI=1S/C17H18O2/c1-16-10-12(11-6-4-3-5-7-11)17(2,15(16)18)14-9-8-13(16)19-14/h3-9,12-14H,10H2,1-2H3/t12-,13-,14+,16-,17+/m1/s1.
What are the key properties of (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one?
(1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one has a molecular weight of 254.33 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,6R)-2,5-dimethyl-3-phenyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one is sourced from PubChem (CID 139040041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).