(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one

C11H18O4 — CID 102179772

IUPAC(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCCOC1(OCC)C[C@@H]2[C@H]1OC(=O)[C@@H]2C
InChIInChI=1S/C11H18O4/c1-4-13-11(14-5-2)6-8-7(3)10(12)15-9(8)11/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyHUJUKAKPHPPVJY-HRDYMLBCSA-N
MW214.26 g/mol
LogP1.34
Rot. Bonds4

About (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one

(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 102179772) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID102179772
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCCOC1(OCC)C[C@@H]2[C@H]1OC(=O)[C@@H]2C
InChIInChI=1S/C11H18O4/c1-4-13-11(14-5-2)6-8-7(3)10(12)15-9(8)11/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyHUJUKAKPHPPVJY-HRDYMLBCSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 102179772) is (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one is CCOC1(OCC)C[C@@H]2[C@H]1OC(=O)[C@@H]2C.
What is the InChIKey of (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is HUJUKAKPHPPVJY-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-11(14-5-2)6-8-7(3)10(12)15-9(8)11/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 214.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-7,7-diethoxy-4-methyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 102179772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).