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

C11H16O2 — CID 12636565

IUPAC(1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@H]1C(=O)[C@H](CC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C11H16O2/c1-3-7-9-5-6-10(13-9)8(4-2)11(7)12/h5-10H,3-4H2,1-2H3/t7-,8+,9+,10-
InChIKeyAMPBBQOBQJZVCK-FIRGSJFUSA-N
MW180.25 g/mol
LogP1.95
Rot. Bonds2

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

(1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 12636565) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID12636565
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@H]1C(=O)[C@H](CC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C11H16O2/c1-3-7-9-5-6-10(13-9)8(4-2)11(7)12/h5-10H,3-4H2,1-2H3/t7-,8+,9+,10-
InChIKeyAMPBBQOBQJZVCK-FIRGSJFUSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one
CID 557672
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 5325223
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
2,4-Dibromo-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12440347
1,2,5-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73192701
2-Bromo-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 74026456
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
5-Acetyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12271757
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
CID 14091335
1-[(1R, 2S)-2-Methoxycyclohex-3-en-1-yl]-propan-1-one
CID 57847649

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 12636565) is (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC[C@@H]1C(=O)[C@H](CC)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is AMPBBQOBQJZVCK-FIRGSJFUSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-7-9-5-6-10(13-9)8(4-2)11(7)12/h5-10H,3-4H2,1-2H3/t7-,8+,9+,10-.
What are the key properties of (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 12636565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).