(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one

C19H30O5 — CID 11013186

IUPAC(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one
SMILESCOCCOCOC[C@H]1C=C[C@H]2C(C)(C)CC[C@@H]3C[C@@]2(C1)C(=O)O3
InChIInChI=1S/C19H30O5/c1-18(2)7-6-15-11-19(17(20)24-15)10-14(4-5-16(18)19)12-23-13-22-9-8-21-3/h4-5,14-16H,6-13H2,1-3H3/t14-,15+,16-,19+/m0/s1
InChIKeyGCLUEWOSDISQRV-CYJAXWMASA-N
MW338.44 g/mol
LogP2.94
Rot. Bonds7

About (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one

(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one (PubChem CID 11013186) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one.

Molecular Properties

Compound Name(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one
PubChem CID11013186
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one
SMILESCOCCOCOC[C@H]1C=C[C@H]2C(C)(C)CC[C@@H]3C[C@@]2(C1)C(=O)O3
InChIInChI=1S/C19H30O5/c1-18(2)7-6-15-11-19(17(20)24-15)10-14(4-5-16(18)19)12-23-13-22-9-8-21-3/h4-5,14-16H,6-13H2,1-3H3/t14-,15+,16-,19+/m0/s1
InChIKeyGCLUEWOSDISQRV-CYJAXWMASA-N
XLogP2.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one?
The IUPAC name of (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one (CID 11013186) is (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one.
What is the SMILES notation for (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one?
The canonical SMILES for (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one is COCCOCOC[C@H]1C=C[C@H]2C(C)(C)CC[C@@H]3C[C@@]2(C1)C(=O)O3.
What is the InChIKey of (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one?
The InChIKey is GCLUEWOSDISQRV-CYJAXWMASA-N. The full InChI is InChI=1S/C19H30O5/c1-18(2)7-6-15-11-19(17(20)24-15)10-14(4-5-16(18)19)12-23-13-22-9-8-21-3/h4-5,14-16H,6-13H2,1-3H3/t14-,15+,16-,19+/m0/s1.
What are the key properties of (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one?
(1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one has a molecular weight of 338.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,10R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-11-oxatricyclo[8.2.1.01,6]tridec-4-en-12-one is sourced from PubChem (CID 11013186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).