(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one

C13H18O4 — CID 101086296

IUPAC(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C13H18O4/c1-7-6-9-11-8(4-5-17-11)10(7)13(15-2,16-3)12(9)14/h6,8-11H,4-5H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyLNFIPKGALBEGDL-CHWFTXMASA-N
MW238.28 g/mol
LogP1.16
Rot. Bonds2

About (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one

(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one (PubChem CID 101086296) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
PubChem CID101086296
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one
SMILESCOC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C13H18O4/c1-7-6-9-11-8(4-5-17-11)10(7)13(15-2,16-3)12(9)14/h6,8-11H,4-5H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyLNFIPKGALBEGDL-CHWFTXMASA-N
XLogP1.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.16
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-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The IUPAC name of (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one (CID 101086296) is (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-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-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The canonical SMILES for (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one is COC1(OC)C(=O)[C@@H]2C=C(C)[C@H]1[C@H]1CCO[C@H]12.
What is the InChIKey of (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
The InChIKey is LNFIPKGALBEGDL-CHWFTXMASA-N. The full InChI is InChI=1S/C13H18O4/c1-7-6-9-11-8(4-5-17-11)10(7)13(15-2,16-3)12(9)14/h6,8-11H,4-5H2,1-3H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one?
(1R,2R,6R,7R)-8,8-dimethoxy-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one has a molecular weight of 238.28 g/mol, XLogP of 1.16, 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-11-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-9-one is sourced from PubChem (CID 101086296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).