Structure Database (LMSD)
Common Name
II,III-tetrahydro-omega-(2,6,6-trimethylcyclohex-2-enylmethyl)2,3-epoxymenaquinone-6
Systematic Name
(2E,14E,18E,22E)-2-[3,7,11,15,19,23-hexamethyl-25-(2,6,6-trimethyl-cyclohex-2-enyl)pentacosa-2,14,18,22-tetraenyl]-3-methyl-2,3-dihydro-2,3-epoxy-1,4-naphthoquinone
Synonyms
3D model of II,III-tetrahydro-omega-(2,6,6-trimethylcyclohex-2-enylmethyl)2,3-epoxymenaquinone-6
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
ZKSNRFJLHIBSNA-CBXMNLCTSA-N
InChi (Click to copy)
InChI=1S/C51H76O3/c1-37(21-14-23-39(3)25-16-27-41(5)32-33-46-43(7)29-18-35-49(46,8)9)19-13-20-38(2)22-15-24-40(4)26-17-28-42(6)34-36-51-48(53)45-31-12-11-30-44(45)47(52)50(51,10)54-51/h11-12,19,23,27,29-31,34,38,40,46H,13-18,20-22,24-26,28,32-33,35-36H2,1-10H3/b37-19+,39-23+,41-27+,42-34+
SMILES (Click to copy)
C1(=O)C2(OC2(C/C=C(\C)/CCCC(C)CCCC(C)CC/C=C(/CC/C=C(/CC/C=C(/CCC2C(C)=CCCC2(C)C)\C)\C)\C)C(=O)C2C=CC=CC1=2)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
4
Aromatic Rings
1
Rotatable Bonds
22
Van der Waals Molecular Volume
830.49
Topological Polar Surface Area
46.67
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
15.46
Molar Refractivity
231.22
Admin
Created at
11th Apr 2022
Updated at
26th Apr 2022