(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

C13H16O3 — CID 100915078

IUPAC(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O3/c1-15-13(16-2)11(14)6-5-10-8-3-4-9(7-8)12(10)13/h3-6,8-10,12H,7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyUIQPMYUKZDRXIW-MIZYBKAJSA-N
MW220.27 g/mol
LogP1.55
Rot. Bonds2

About (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one

(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (PubChem CID 100915078) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
PubChem CID100915078
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
SMILESCOC1(OC)C(=O)C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O3/c1-15-13(16-2)11(14)6-5-10-8-3-4-9(7-8)12(10)13/h3-6,8-10,12H,7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyUIQPMYUKZDRXIW-MIZYBKAJSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one with MolForge

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Related Compounds

Ethyl (1s,4r)-2-(7,7-dimethyl-4-vinylbicyclo-[2.2.1]hept-2-en-2-yl)-2-oxoacetate
CID 12989625
1,4,4a, 8a-Tetrahydro-6-methoxy-1,4-methanonaphthalene-5,8-dione
CID 13284018
4,5-Dimethoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 67670829
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(1S,8R)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10943926
6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one
CID 14386767
Ethyl 2-(4-ethenyl-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2-oxoacetate
CID 21573615
(1R,2S,7R,8S)-4-methoxytricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 21582479
1,4-Methanonaphthalene-5,6-dione, 1,4,4a,8a-tetrahydro-7-methoxy-(8CI)
CID 45092971
methyl (1R,2R,7R,8S)-6,6-dimethoxy-5-oxotricyclo[6.2.1.02,7]undeca-3,9-diene-2-carboxylate
CID 100915074
(1S,2R,7S,8R)-3,3-dimethoxy-7-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915077
(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915080

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The IUPAC name of (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one (CID 100915078) is (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one.
What is the SMILES notation for (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The canonical SMILES for (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is COC1(OC)C(=O)C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
The InChIKey is UIQPMYUKZDRXIW-MIZYBKAJSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-13(16-2)11(14)6-5-10-8-3-4-9(7-8)12(10)13/h3-6,8-10,12H,7H2,1-2H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one?
(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one has a molecular weight of 220.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one is sourced from PubChem (CID 100915078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).