(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one

C13H14O3 — CID 134972896

IUPAC(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC1C(=O)C[C@H]2OC1[C@@H](c1ccccc1)O2
InChIInChI=1S/C13H14O3/c1-8-10(14)7-11-15-12(8)13(16-11)9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3/t8?,11-,12?,13+/m0/s1
InChIKeyULOQGEOQCGYFQM-YFNMYLJCSA-N
MW218.25 g/mol
LogP2.08
Rot. Bonds1

About (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one

(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 134972896) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID134972896
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCC1C(=O)C[C@H]2OC1[C@@H](c1ccccc1)O2
InChIInChI=1S/C13H14O3/c1-8-10(14)7-11-15-12(8)13(16-11)9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3/t8?,11-,12?,13+/m0/s1
InChIKeyULOQGEOQCGYFQM-YFNMYLJCSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]oxirane
CID 134931681
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CID 44605290
1-chloro-3-methyl-2,6-diphenylpiperidin-4-one
CID 13185093
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
cis-(4S,5R)-4-methyl-5-phenylcyclohexane-1,3-dione
CID 59919081
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one
CID 6942386
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
2,3,5,6,8,9,11,12,14,15-decakis-phenyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 20606657
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
2,6-diphenyloxan-4-one
CID 500287

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 134972896) is (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one is CC1C(=O)C[C@H]2OC1[C@@H](c1ccccc1)O2.
What is the InChIKey of (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is ULOQGEOQCGYFQM-YFNMYLJCSA-N. The full InChI is InChI=1S/C13H14O3/c1-8-10(14)7-11-15-12(8)13(16-11)9-5-3-2-4-6-9/h2-6,8,11-13H,7H2,1H3/t8?,11-,12?,13+/m0/s1.
What are the key properties of (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
(5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 218.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-methyl-7-phenyl-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 134972896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).