3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one

C14H16O3 — CID 15893535

IUPAC3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
SMILESO=C1CC(COCc2ccccc2)OC2CC12
InChIInChI=1S/C14H16O3/c15-13-6-11(17-14-7-12(13)14)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2
InChIKeyLNXAKPKZZCJSJY-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.95
Rot. Bonds4

About 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one

3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one (PubChem CID 15893535) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
PubChem CID15893535
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
SMILESO=C1CC(COCc2ccccc2)OC2CC12
InChIInChI=1S/C14H16O3/c15-13-6-11(17-14-7-12(13)14)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2
InChIKeyLNXAKPKZZCJSJY-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(2S,6S)-2,6-bis(phenylmethoxymethyl)morpholine
CID 176754636
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
(2R)-4-phenyl-2-(phenylmethoxymethyl)-2,3-dihydropyran-6-one
CID 14667648
(2R,3S,6R)-6-[dimethyl(phenyl)silyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
CID 10928642

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one (CID 15893535) is 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one is O=C1CC(COCc2ccccc2)OC2CC12.
What is the InChIKey of 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one?
The InChIKey is LNXAKPKZZCJSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-13-6-11(17-14-7-12(13)14)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2.
What are the key properties of 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one?
3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one has a molecular weight of 232.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 15893535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).