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

C18H28O4 — CID 134839640

IUPAC(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOCCOCOC1C(=O)C2C=CC1(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?/m0/s1
InChIKeyXSGJSYWDDQKNAF-XZKRMCKQSA-N
MW308.42 g/mol
LogP2.82
Rot. Bonds6

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

(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 134839640) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID134839640
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOCCOCOC1C(=O)C2C=CC1(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?/m0/s1
InChIKeyXSGJSYWDDQKNAF-XZKRMCKQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one (CID 134839640) is (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one is COCCOCOC1C(=O)C2C=CC1(C)[C@H]1CC(C)(C)C[C@@H]21.
What is the InChIKey of (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is XSGJSYWDDQKNAF-XZKRMCKQSA-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?/m0/s1.
What are the key properties of (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one?
(2S,6R)-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 (2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 134839640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).