(1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

C11H16O3 — CID 14280317

IUPAC(1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESCC[C@H]1C[C@H]2O[C@@](C)(O1)C(C)=CC2=O
InChIInChI=1S/C11H16O3/c1-4-8-6-10-9(12)5-7(2)11(3,13-8)14-10/h5,8,10H,4,6H2,1-3H3/t8-,10+,11+/m0/s1
InChIKeyFZJJAOPBESMYFX-JMJZKYOTSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds1

About (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

(1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (PubChem CID 14280317) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name(1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
PubChem CID14280317
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESCC[C@H]1C[C@H]2O[C@@](C)(O1)C(C)=CC2=O
InChIInChI=1S/C11H16O3/c1-4-8-6-10-9(12)5-7(2)11(3,13-8)14-10/h5,8,10H,4,6H2,1-3H3/t8-,10+,11+/m0/s1
InChIKeyFZJJAOPBESMYFX-JMJZKYOTSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one with MolForge

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Related Compounds

1,3,8-Trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 85419929
(1r*,3s*,5s*)-3-Ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14280316
2-Butyl-6-methoxy-6-methylpyran-3-one
CID 139839697
(1R,3S,5R)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 11159686
1,3-Dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14352076
(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 101360113

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (CID 14280317) is (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is CC[C@H]1C[C@H]2O[C@@](C)(O1)C(C)=CC2=O.
What is the InChIKey of (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is FZJJAOPBESMYFX-JMJZKYOTSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-8-6-10-9(12)5-7(2)11(3,13-8)14-10/h5,8,10H,4,6H2,1-3H3/t8-,10+,11+/m0/s1.
What are the key properties of (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
(1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 196.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 14280317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).