Structure Database (LMSD)

O O
Common Name
(4R,7S)-7-isopropyl-4-methyloxepan-2-one
Systematic Name
(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one
Synonyms
  • (4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone
  • (4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one
  • (4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone
  • (4R-trans)-7-isopropyl-4-methyloxepan-2-one
LM ID
LMPR0102090054
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Menthane monoterpenoids [PR010209]

String Representations

InChiKey (Click to copy)
GGAXPLCKKANQED-BDAKNGLRSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
SMILES (Click to copy)
C[C@@H]1CC[C@@H](C(C)C)OC(=O)C1

References

Other Databases

KEGG ID
C18027
CHEBI ID
50250
PubChem CID
11116489

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 184.14
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.66
Molar Refractivity 48.24

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Updated at
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