Structure Database (LMSD)

Common Name
(+)-Anhydro-beta-rotunol
Systematic Name
Synonyms
LM ID
LMPR0103650002
Formula
C15H20O
Exact Mass
Calculate m/z
216.151415
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Spirovetivane sesquiterpenoids [PR010365]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum tuberosum (#4113)
Magnoliopsida (#3398)
Synthesis of Spirovetivane Sesquiterpenes from Santonin. Synthesis of (+)-Anhydro-beta-rotunol and all diastereomers of 6,11-spirovetivadiene.,
J Org Chem, 2004
Pubmed ID: 15471483

String Representations

InChiKey (Click to copy)
JZRJXZHBHSDLDS-ZDUSSCGKSA-N
InChi (Click to copy)
InChI=1S/C15H20O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7-8,13H,1,5-6,9H2,2-4H3/t13-/m0/s1
SMILES (Click to copy)
C1(=O)C=C(C)[C@]2(C[C@@H](C(=C)C)CC2)C(C)=C1

Other Databases

PubChem CID
42608178

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 241.57
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.82
Molar Refractivity 67.11

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Created at
-
Updated at
21st Jul 2021