(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one

C12H16O4 — CID 101086298

IUPAC(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C[C@@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C12H16O4/c1-14-12(15-2)9-4-3-8(11(12)13)10-7(9)5-6-16-10/h3-4,7-10H,5-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyXQQIPVPYLOGGNL-ZYUZMQFOSA-N
MW224.26 g/mol
LogP0.77
Rot. Bonds2

About (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one

(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one (PubChem CID 101086298) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
PubChem CID101086298
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C[C@@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C12H16O4/c1-14-12(15-2)9-4-3-8(11(12)13)10-7(9)5-6-16-10/h3-4,7-10H,5-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyXQQIPVPYLOGGNL-ZYUZMQFOSA-N
XLogP0.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one with MolForge

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Related Compounds

(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
CID 101086296
(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 101401921
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
CID 101401913
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101026417
(1R,3R,6R,7R,10R)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101210349
(1S,3S,6S,7S,10S)-3-methoxy-10-phenyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 101210350
(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione
CID 101187403
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
(1R,2S,6R,7S)-3-oxatricyclo[5.3.0.02,6]decan-8-one
CID 15732126
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The IUPAC name of (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one (CID 101086298) is (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one.
What is the SMILES notation for (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The canonical SMILES for (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one is COC1(OC)C(=O)[C@@H]2C=C[C@@H]1[C@H]1CCO[C@H]12.
What is the InChIKey of (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The InChIKey is XQQIPVPYLOGGNL-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H16O4/c1-14-12(15-2)9-4-3-8(11(12)13)10-7(9)5-6-16-10/h3-4,7-10H,5-6H2,1-2H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
(1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one has a molecular weight of 224.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-8,8-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one is sourced from PubChem (CID 101086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).