Structure Database (LMSD)

Common Name
(+)-Anhydro-beta-rotunol
Systematic Name
Synonyms
LM ID
LMPR0103650002
Status
Active
Exact Mass
Calculate m/z
216.151415
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Reference
J. Org. Chem., 2004, 69 (21), 7294-7302.

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

Other Databases

PubChem CID

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