(1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one

C13H14O4 — CID 67930744

IUPAC(1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H14O4/c14-10-6-11(12-8-16-13(10)17-12)15-7-9-4-2-1-3-5-9/h1-5,11-13H,6-8H2/t11-,12+,13+/m0/s1
InChIKeyXNDGBJPFZHTNKG-YNEHKIRRSA-N
MW234.25 g/mol
LogP1.29
Rot. Bonds3

About (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one

(1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 67930744) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID67930744
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H14O4/c14-10-6-11(12-8-16-13(10)17-12)15-7-9-4-2-1-3-5-9/h1-5,11-13H,6-8H2/t11-,12+,13+/m0/s1
InChIKeyXNDGBJPFZHTNKG-YNEHKIRRSA-N
XLogP1.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 67930744) is (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](OCc2ccccc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is XNDGBJPFZHTNKG-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H14O4/c14-10-6-11(12-8-16-13(10)17-12)15-7-9-4-2-1-3-5-9/h1-5,11-13H,6-8H2/t11-,12+,13+/m0/s1.
What are the key properties of (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 67930744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).