(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one

C18H28O4 — CID 11045055

IUPAC(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOCCOCO[C@H]1C(=O)[C@@H]2C=C[C@@]1(C)[C@H]1CC(C)(C)C[C@@H]21
InChIInChI=1S/C18H28O4/c1-17(2)9-13-12-5-6-18(3,14(13)10-17)16(15(12)19)22-11-21-8-7-20-4/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyXSGJSYWDDQKNAF-PEEYHIECSA-N
MW308.42 g/mol
LogP2.82
Rot. Bonds6

About (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one

(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 11045055) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID11045055
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOCCOCO[C@H]1C(=O)[C@@H]2C=C[C@@]1(C)[C@H]1CC(C)(C)C[C@@H]21
InChIInChI=1S/C18H28O4/c1-17(2)9-13-12-5-6-18(3,14(13)10-17)16(15(12)19)22-11-21-8-7-20-4/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyXSGJSYWDDQKNAF-PEEYHIECSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-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 (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one (CID 11045055) is (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one is COCCOCO[C@H]1C(=O)[C@@H]2C=C[C@@]1(C)[C@H]1CC(C)(C)C[C@@H]21.
What is the InChIKey of (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is XSGJSYWDDQKNAF-PEEYHIECSA-N. The full InChI is InChI=1S/C18H28O4/c1-17(2)9-13-12-5-6-18(3,14(13)10-17)16(15(12)19)22-11-21-8-7-20-4/h5-6,12-14,16H,7-11H2,1-4H3/t12-,13+,14+,16+,18+/m1/s1.
What are the key properties of (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
(1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 308.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,9R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 11045055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).