3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol

C11H20O4 — CID 163975301

IUPAC3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol
SMILESCC(C)OC12OC(C)C(C)(O)CC1C2O
InChIInChI=1S/C11H20O4/c1-6(2)14-11-8(9(11)12)5-10(4,13)7(3)15-11/h6-9,12-13H,5H2,1-4H3
InChIKeySTOMAUAHWZXOJB-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.66
Rot. Bonds2

About 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol

3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol (PubChem CID 163975301) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol.

Molecular Properties

Compound Name3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol
PubChem CID163975301
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol
SMILESCC(C)OC12OC(C)C(C)(O)CC1C2O
InChIInChI=1S/C11H20O4/c1-6(2)14-11-8(9(11)12)5-10(4,13)7(3)15-11/h6-9,12-13H,5H2,1-4H3
InChIKeySTOMAUAHWZXOJB-UHFFFAOYSA-N
XLogP0.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol?
The IUPAC name of 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol (CID 163975301) is 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol.
What is the SMILES notation for 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol?
The canonical SMILES for 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol is CC(C)OC12OC(C)C(C)(O)CC1C2O.
What is the InChIKey of 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol?
The InChIKey is STOMAUAHWZXOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6(2)14-11-8(9(11)12)5-10(4,13)7(3)15-11/h6-9,12-13H,5H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol?
3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol has a molecular weight of 216.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-propan-2-yloxy-2-oxabicyclo[4.1.0]heptane-4,7-diol is sourced from PubChem (CID 163975301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).