(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one

C17H27FO4 — CID 67871180

IUPAC(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCCCCC(F)C1(OCC)CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O1
InChIInChI=1S/C17H27FO4/c1-3-5-6-15(18)17(20-4-2)8-7-11-12-9-16(19)21-13(12)10-14(11)22-17/h11-15H,3-10H2,1-2H3/t11-,12-,13+,14-,15?,17?/m1/s1
InChIKeyCJGHTQRNLPWQRE-WMQUKADYSA-N
MW314.40 g/mol
LogP3.38
Rot. Bonds6

About (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one

(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one (PubChem CID 67871180) has the molecular formula C17H27FO4 and a molecular weight of 314.40 g/mol. Its IUPAC name is (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
PubChem CID67871180
Molecular FormulaC17H27FO4
Molecular Weight314.40 g/mol
Exact Mass314.19
IUPAC Name(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCCCCC(F)C1(OCC)CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O1
InChIInChI=1S/C17H27FO4/c1-3-5-6-15(18)17(20-4-2)8-7-11-12-9-16(19)21-13(12)10-14(11)22-17/h11-15H,3-10H2,1-2H3/t11-,12-,13+,14-,15?,17?/m1/s1
InChIKeyCJGHTQRNLPWQRE-WMQUKADYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
The IUPAC name of (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one (CID 67871180) is (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one.
What is the SMILES notation for (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
The canonical SMILES for (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one is CCCCC(F)C1(OCC)CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2O1.
What is the InChIKey of (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
The InChIKey is CJGHTQRNLPWQRE-WMQUKADYSA-N. The full InChI is InChI=1S/C17H27FO4/c1-3-5-6-15(18)17(20-4-2)8-7-11-12-9-16(19)21-13(12)10-14(11)22-17/h11-15H,3-10H2,1-2H3/t11-,12-,13+,14-,15?,17?/m1/s1.
What are the key properties of (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one?
(1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one has a molecular weight of 314.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8R)-10-ethoxy-10-(1-fluoropentyl)-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one is sourced from PubChem (CID 67871180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).