Structure database (LMSD)

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LM IDLMPR0103650002
Common Name(+)-Anhydro-β-rotunol
Systematic Name-
Synonyms-
Exact Mass
216.1514 (neutral)    Calculate m/z:
FormulaC15H20O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Spirovetivane sesquiterpenoids [PR010365]
PubChem CID42608178
InChIKeyJZRJXZHBHSDLDS-ZDUSSCGKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C1(=O)C=C(C)[C@]2(C[C@@H](C(=C)C)CC2)C(C)=C1
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StatusActive
ReferencesJ. Org. Chem., 2004, 69 (21), 7294-7302.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
241.57Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.82Molar
Refractivity
67.11