(1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane

C8H14O4 — CID 134986542

IUPAC(1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane
SMILESCO[C@]1(C)OC[C@H]2CO[C@]1(C)O2
InChIInChI=1S/C8H14O4/c1-7(9-3)8(2)11-5-6(12-8)4-10-7/h6H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyXNHCGFGIYPJGSW-XLPZGREQSA-N
MW174.20 g/mol
LogP0.51
Rot. Bonds1

About (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane

(1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane (PubChem CID 134986542) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane
PubChem CID134986542
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane
SMILESCO[C@]1(C)OC[C@H]2CO[C@]1(C)O2
InChIInChI=1S/C8H14O4/c1-7(9-3)8(2)11-5-6(12-8)4-10-7/h6H,4-5H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyXNHCGFGIYPJGSW-XLPZGREQSA-N
XLogP0.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane (CID 134986542) is (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane is CO[C@]1(C)OC[C@H]2CO[C@]1(C)O2.
What is the InChIKey of (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane?
The InChIKey is XNHCGFGIYPJGSW-XLPZGREQSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(9-3)8(2)11-5-6(12-8)4-10-7/h6H,4-5H2,1-3H3/t6-,7+,8+/m0/s1.
What are the key properties of (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane?
(1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane has a molecular weight of 174.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-methoxy-4,5-dimethyl-3,6,8-trioxabicyclo[3.2.1]octane is sourced from PubChem (CID 134986542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).