(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C13H14O3 — CID 138981662

IUPAC(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1[C@H](Cc2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H14O3/c14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h1-5,10-11,13H,6-8H2/t10-,11+,13-/m1/s1
InChIKeyWNDWWKQKIYIGBB-NTZNESFSSA-N
MW218.25 g/mol
LogP1.56
Rot. Bonds2

About (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 138981662) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID138981662
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1[C@H](Cc2ccccc2)C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C13H14O3/c14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h1-5,10-11,13H,6-8H2/t10-,11+,13-/m1/s1
InChIKeyWNDWWKQKIYIGBB-NTZNESFSSA-N
XLogP1.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 138981662) is (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1[C@H](Cc2ccccc2)C[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is WNDWWKQKIYIGBB-NTZNESFSSA-N. The full InChI is InChI=1S/C13H14O3/c14-12-10(6-9-4-2-1-3-5-9)7-11-8-15-13(12)16-11/h1-5,10-11,13H,6-8H2/t10-,11+,13-/m1/s1.
What are the key properties of (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 218.25 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-3-benzyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 138981662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).