(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione

C13H16O3 — CID 102067607

IUPAC(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
SMILESCOC1=C[C@]2(C)C(=O)[C@H](C1=O)C1CCC[C@@H]12
InChIInChI=1S/C13H16O3/c1-13-6-9(16-2)11(14)10(12(13)15)7-4-3-5-8(7)13/h6-8,10H,3-5H2,1-2H3/t7?,8-,10-,13-/m0/s1
InChIKeyYPVCRCPJYHPHKT-CUZOTYLBSA-N
MW220.27 g/mol
LogP1.72
Rot. Bonds1

About (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione

(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione (PubChem CID 102067607) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
PubChem CID102067607
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
SMILESCOC1=C[C@]2(C)C(=O)[C@H](C1=O)C1CCC[C@@H]12
InChIInChI=1S/C13H16O3/c1-13-6-9(16-2)11(14)10(12(13)15)7-4-3-5-8(7)13/h6-8,10H,3-5H2,1-2H3/t7?,8-,10-,13-/m0/s1
InChIKeyYPVCRCPJYHPHKT-CUZOTYLBSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.72
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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Related Compounds

4-Methoxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 86252818
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
9-Methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione
CID 162416553
(1R,6R)-4-methoxy-6,9,9-trimethylbicyclo[4.2.1]non-3-en-2-one
CID 10081797
(1R,6R)-5-methoxy-1,9,9-trimethylbicyclo[4.2.1]non-4-en-3-one
CID 10398151
(1R,2S,5S,7S)-9-methoxy-2,6,6-trimethyltricyclo[5.4.0.01,5]undec-9-ene-8,11-dione
CID 10911887
(1R,5S,7R)-9-methoxy-5,7-dimethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10998935
(1R,5S,8R)-4-methoxy-8-methyltricyclo[3.3.3.01,5]undec-3-en-2-one
CID 14682393
(1R,5S,7R)-9-methoxytricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101711954
[(1S,2R,5R,7S)-2,6,6,8-tetramethyl-10,11-dioxo-9-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
CID 101977009
(1R,7R)-9-methoxy-6,6,10-trimethyltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
CID 102120764

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione?
The IUPAC name of (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione (CID 102067607) is (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione.
What is the SMILES notation for (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione?
The canonical SMILES for (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione is COC1=C[C@]2(C)C(=O)[C@H](C1=O)C1CCC[C@@H]12.
What is the InChIKey of (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione?
The InChIKey is YPVCRCPJYHPHKT-CUZOTYLBSA-N. The full InChI is InChI=1S/C13H16O3/c1-13-6-9(16-2)11(14)10(12(13)15)7-4-3-5-8(7)13/h6-8,10H,3-5H2,1-2H3/t7?,8-,10-,13-/m0/s1.
What are the key properties of (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione?
(1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione has a molecular weight of 220.27 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R)-9-methoxy-1-methyltricyclo[5.3.1.02,6]undec-9-ene-8,11-dione is sourced from PubChem (CID 102067607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).