(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C8H10O3 — CID 70130768

IUPAC(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCCC1=C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C8H10O3/c1-2-5-3-6-4-10-8(11-6)7(5)9/h3,6,8H,2,4H2,1H3/t6-,8+/m0/s1
InChIKeyNGGQIUNDWLCCNJ-POYBYMJQSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds1

About (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 70130768) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID70130768
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCCC1=C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C8H10O3/c1-2-5-3-6-4-10-8(11-6)7(5)9/h3,6,8H,2,4H2,1H3/t6-,8+/m0/s1
InChIKeyNGGQIUNDWLCCNJ-POYBYMJQSA-N
XLogP0.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 70130768) is (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is CCC1=C[C@H]2CO[C@H](O2)C1=O.
What is the InChIKey of (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is NGGQIUNDWLCCNJ-POYBYMJQSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-5-3-6-4-10-8(11-6)7(5)9/h3,6,8H,2,4H2,1H3/t6-,8+/m0/s1.
What are the key properties of (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 154.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 70130768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).