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

C12H12O3 — CID 14922510

IUPAC(1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](c2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C12H12O3/c13-10-6-9(8-4-2-1-3-5-8)11-7-14-12(10)15-11/h1-5,9,11-12H,6-7H2/t9-,11-,12-/m1/s1
InChIKeyIOMIEQOCTSALLB-YUSALJHKSA-N
MW204.23 g/mol
LogP1.48
Rot. Bonds1

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

(1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 14922510) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID14922510
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@H](c2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C12H12O3/c13-10-6-9(8-4-2-1-3-5-8)11-7-14-12(10)15-11/h1-5,9,11-12H,6-7H2/t9-,11-,12-/m1/s1
InChIKeyIOMIEQOCTSALLB-YUSALJHKSA-N
XLogP1.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 14922510) is (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@H](c2ccccc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is IOMIEQOCTSALLB-YUSALJHKSA-N. The full InChI is InChI=1S/C12H12O3/c13-10-6-9(8-4-2-1-3-5-8)11-7-14-12(10)15-11/h1-5,9,11-12H,6-7H2/t9-,11-,12-/m1/s1.
What are the key properties of (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 204.23 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-phenyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 14922510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).