(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane

C13H16O — CID 10607662

IUPAC(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane
SMILESC[C@@H]1CO[C@@H](c2ccccc2)[C@@H]2C[C@@H]21
InChIInChI=1S/C13H16O/c1-9-8-14-13(12-7-11(9)12)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKeyNLXIXEXGQGODSY-JHEVNIALSA-N
MW188.27 g/mol
LogP3.03
Rot. Bonds1

About (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane

(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane (PubChem CID 10607662) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane
PubChem CID10607662
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane
SMILESC[C@@H]1CO[C@@H](c2ccccc2)[C@@H]2C[C@@H]21
InChIInChI=1S/C13H16O/c1-9-8-14-13(12-7-11(9)12)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11-,12-,13+/m1/s1
InChIKeyNLXIXEXGQGODSY-JHEVNIALSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane (CID 10607662) is (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane is C[C@@H]1CO[C@@H](c2ccccc2)[C@@H]2C[C@@H]21.
What is the InChIKey of (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane?
The InChIKey is NLXIXEXGQGODSY-JHEVNIALSA-N. The full InChI is InChI=1S/C13H16O/c1-9-8-14-13(12-7-11(9)12)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11-,12-,13+/m1/s1.
What are the key properties of (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane?
(1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane has a molecular weight of 188.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R)-5-methyl-2-phenyl-3-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10607662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).