3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol

C16H16N2O2 — CID 155560767

IUPAC3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nccc([C@@]34CCOC[C@@H]3C4)n2)c1
InChIInChI=1S/C16H16N2O2/c19-13-3-1-2-11(8-13)15-17-6-4-14(18-15)16-5-7-20-10-12(16)9-16/h1-4,6,8,12,19H,5,7,9-10H2/t12-,16+/m0/s1
InChIKeyAEIPQWQRUBJPGJ-BLLLJJGKSA-N
MW268.32 g/mol
LogP2.53
Rot. Bonds2

About 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol

3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (PubChem CID 155560767) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
PubChem CID155560767
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nccc([C@@]34CCOC[C@@H]3C4)n2)c1
InChIInChI=1S/C16H16N2O2/c19-13-3-1-2-11(8-13)15-17-6-4-14(18-15)16-5-7-20-10-12(16)9-16/h1-4,6,8,12,19H,5,7,9-10H2/t12-,16+/m0/s1
InChIKeyAEIPQWQRUBJPGJ-BLLLJJGKSA-N
XLogP2.53
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol (CID 155560767) is 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is Oc1cccc(-c2nccc([C@@]34CCOC[C@@H]3C4)n2)c1.
What is the InChIKey of 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
The InChIKey is AEIPQWQRUBJPGJ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-13-3-1-2-11(8-13)15-17-6-4-14(18-15)16-5-7-20-10-12(16)9-16/h1-4,6,8,12,19H,5,7,9-10H2/t12-,16+/m0/s1.
What are the key properties of 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol?
3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol has a molecular weight of 268.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 155560767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).