(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H29FO6 — CID 166738308

IUPAC(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1CC2CC(C1)CC(OC(=O)C1C3CC4C(OC(=O)C41)C3OC(=O)CF)C2
InChIInChI=1S/C22H29FO6/c1-2-10-3-11-5-12(4-10)7-13(6-11)27-21(25)17-14-8-15-18(17)22(26)29-20(15)19(14)28-16(24)9-23/h10-15,17-20H,2-9H2,1H3
InChIKeyDAUHPKYEVSJBBB-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.82
Rot. Bonds5

About (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 166738308) has the molecular formula C22H29FO6 and a molecular weight of 408.47 g/mol. Its IUPAC name is (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID166738308
Molecular FormulaC22H29FO6
Molecular Weight408.47 g/mol
Exact Mass408.19
IUPAC Name(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1CC2CC(C1)CC(OC(=O)C1C3CC4C(OC(=O)C41)C3OC(=O)CF)C2
InChIInChI=1S/C22H29FO6/c1-2-10-3-11-5-12(4-10)7-13(6-11)27-21(25)17-14-8-15-18(17)22(26)29-20(15)19(14)28-16(24)9-23/h10-15,17-20H,2-9H2,1H3
InChIKeyDAUHPKYEVSJBBB-UHFFFAOYSA-N
XLogP2.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 166738308) is (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1CC2CC(C1)CC(OC(=O)C1C3CC4C(OC(=O)C41)C3OC(=O)CF)C2.
What is the InChIKey of (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is DAUHPKYEVSJBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO6/c1-2-10-3-11-5-12(4-10)7-13(6-11)27-21(25)17-14-8-15-18(17)22(26)29-20(15)19(14)28-16(24)9-23/h10-15,17-20H,2-9H2,1H3.
What are the key properties of (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-3-bicyclo[3.3.1]nonanyl) 2-(2-fluoroacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 166738308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).