[4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

C20H34O5 — CID 123507046

IUPAC[4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCOCC1C(=O)OC2C(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC12
InChIInChI=1S/C20H34O5/c1-18(2,3)11-20(7,19(4,5)6)17(22)24-14-9-12-13(10-23-8)16(21)25-15(12)14/h12-15H,9-11H2,1-8H3
InChIKeyBADAJVJBMYOFEY-UHFFFAOYSA-N
MW354.49 g/mol
LogP3.59
Rot. Bonds5

About [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

[4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123507046) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123507046
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCOCC1C(=O)OC2C(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC12
InChIInChI=1S/C20H34O5/c1-18(2,3)11-20(7,19(4,5)6)17(22)24-14-9-12-13(10-23-8)16(21)25-15(12)14/h12-15H,9-11H2,1-8H3
InChIKeyBADAJVJBMYOFEY-UHFFFAOYSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123507046) is [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is COCC1C(=O)OC2C(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)CC12.
What is the InChIKey of [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is BADAJVJBMYOFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-18(2,3)11-20(7,19(4,5)6)17(22)24-14-9-12-13(10-23-8)16(21)25-15(12)14/h12-15H,9-11H2,1-8H3.
What are the key properties of [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 354.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.0]heptan-7-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123507046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).