3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene

C20H30O4 — CID 144633660

IUPAC3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene
SMILESCC(C)C1C=CC2(C=C1)OCCCO2.CCC1CC2C(=O)CC2O1
InChIInChI=1S/C12H18O2.C8H12O2/c1-10(2)11-4-6-12(7-5-11)13-8-3-9-14-12;1-2-5-3-6-7(9)4-8(6)10-5/h4-7,10-11H,3,8-9H2,1-2H3;5-6,8H,2-4H2,1H3
InChIKeyDBOOARIZLQALCC-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.66
Rot. Bonds2

About 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene

3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene (PubChem CID 144633660) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene.

Molecular Properties

Compound Name3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene
PubChem CID144633660
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene
SMILESCC(C)C1C=CC2(C=C1)OCCCO2.CCC1CC2C(=O)CC2O1
InChIInChI=1S/C12H18O2.C8H12O2/c1-10(2)11-4-6-12(7-5-11)13-8-3-9-14-12;1-2-5-3-6-7(9)4-8(6)10-5/h4-7,10-11H,3,8-9H2,1-2H3;5-6,8H,2-4H2,1H3
InChIKeyDBOOARIZLQALCC-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene?
The IUPAC name of 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene (CID 144633660) is 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene.
What is the SMILES notation for 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene?
The canonical SMILES for 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene is CC(C)C1C=CC2(C=C1)OCCCO2.CCC1CC2C(=O)CC2O1.
What is the InChIKey of 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene?
The InChIKey is DBOOARIZLQALCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C8H12O2/c1-10(2)11-4-6-12(7-5-11)13-8-3-9-14-12;1-2-5-3-6-7(9)4-8(6)10-5/h4-7,10-11H,3,8-9H2,1-2H3;5-6,8H,2-4H2,1H3.
What are the key properties of 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene?
3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene has a molecular weight of 334.46 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxabicyclo[3.2.0]heptan-6-one;9-propan-2-yl-1,5-dioxaspiro[5.5]undeca-7,10-diene is sourced from PubChem (CID 144633660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).