1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane

C11H20O3 — CID 544808

IUPAC1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC1(C)COC(C)(C)C2(C)OCC1O2
InChIInChI=1S/C11H20O3/c1-9(2)7-13-10(3,4)11(5)12-6-8(9)14-11/h8H,6-7H2,1-5H3
InChIKeyPSRARPRRQXCSES-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.95
Rot. Bonds

About 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane

1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane (PubChem CID 544808) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane
PubChem CID544808
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC1(C)COC(C)(C)C2(C)OCC1O2
InChIInChI=1S/C11H20O3/c1-9(2)7-13-10(3,4)11(5)12-6-8(9)14-11/h8H,6-7H2,1-5H3
InChIKeyPSRARPRRQXCSES-UHFFFAOYSA-N
XLogP1.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The IUPAC name of 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane (CID 544808) is 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane.
What is the SMILES notation for 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The canonical SMILES for 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane is CC1(C)COC(C)(C)C2(C)OCC1O2.
What is the InChIKey of 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The InChIKey is PSRARPRRQXCSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(2)7-13-10(3,4)11(5)12-6-8(9)14-11/h8H,6-7H2,1-5H3.
What are the key properties of 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane has a molecular weight of 200.28 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,5,5-pentamethyl-3,8,9-trioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 544808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).