[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone

C16H20O2 — CID 639381

IUPAC[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
SMILESC[C@]12CC[C@H](C(=O)c3ccccc3)[C@](C)(CC1)O2
InChIInChI=1S/C16H20O2/c1-15-9-8-13(16(2,18-15)11-10-15)14(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyFBCKKJNECIXDQT-KBMXLJTQSA-N
MW244.33 g/mol
LogP3.61
Rot. Bonds2

About [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone

[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone (PubChem CID 639381) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
PubChem CID639381
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
SMILESC[C@]12CC[C@H](C(=O)c3ccccc3)[C@](C)(CC1)O2
InChIInChI=1S/C16H20O2/c1-15-9-8-13(16(2,18-15)11-10-15)14(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,15+,16+/m1/s1
InChIKeyFBCKKJNECIXDQT-KBMXLJTQSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone (CID 639381) is [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone is C[C@]12CC[C@H](C(=O)c3ccccc3)[C@](C)(CC1)O2.
What is the InChIKey of [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone?
The InChIKey is FBCKKJNECIXDQT-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H20O2/c1-15-9-8-13(16(2,18-15)11-10-15)14(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,15+,16+/m1/s1.
What are the key properties of [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone?
[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone has a molecular weight of 244.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone is sourced from PubChem (CID 639381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).