(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one

C13H20O4 — CID 162408944

IUPAC(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
SMILESCC1(C)O[C@H]2O[C@H]3CCCC[C@H]3O[C@H]2CC1=O
InChIInChI=1S/C13H20O4/c1-13(2)11(14)7-10-12(17-13)16-9-6-4-3-5-8(9)15-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKeyNYGFRFPRVQXFKH-FYLLDIAZSA-N
MW240.30 g/mol
LogP1.81
Rot. Bonds

About (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one

(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one (PubChem CID 162408944) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
PubChem CID162408944
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one
SMILESCC1(C)O[C@H]2O[C@H]3CCCC[C@H]3O[C@H]2CC1=O
InChIInChI=1S/C13H20O4/c1-13(2)11(14)7-10-12(17-13)16-9-6-4-3-5-8(9)15-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-/m1/s1
InChIKeyNYGFRFPRVQXFKH-FYLLDIAZSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
The IUPAC name of (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one (CID 162408944) is (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one.
What is the SMILES notation for (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
The canonical SMILES for (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one is CC1(C)O[C@H]2O[C@H]3CCCC[C@H]3O[C@H]2CC1=O.
What is the InChIKey of (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
The InChIKey is NYGFRFPRVQXFKH-FYLLDIAZSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2)11(14)7-10-12(17-13)16-9-6-4-3-5-8(9)15-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-/m1/s1.
What are the key properties of (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one?
(1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one has a molecular weight of 240.30 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,10R)-5,5-dimethyl-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-6-one is sourced from PubChem (CID 162408944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).