Structure Database (LMSD)
Common Name
dihydrovaltrate
Systematic Name
3-Methylbutanoic acid [(1S,7R)-6α-acetoxy-4-(acetoxymethyl)-4aα,5,6,7aα-tetrahydrospiro[cyclopenta[c]pyran-7(1H),2'-oxirane]]-1α-yl ester
Synonyms
- Valepotriate
3D model of dihydrovaltrate
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
Level 4 Class
References
String Representations
InChiKey (Click to copy)
XVPPSJBQOIXVMW-XWCCPHMRSA-N
InChi (Click to copy)
InChI=1S/C19H26O8/c1-10(2)5-16(22)27-18-17-14(13(8-24-18)7-23-11(3)20)6-15(26-12(4)21)19(17)9-25-19/h8,10,14-15,17-18H,5-7,9H2,1-4H3/t14-,15+,17-,18+,19-/m1/s1
SMILES (Click to copy)
CC(O[C@H]1C[C@]2([H])C(COC(C)=O)=CO[C@@H](OC(CC(C)C)=O)[C@]2([H])[C@]21CO2)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
359.94
Topological Polar Surface Area
102.73
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
8
logP
3.14
Molar Refractivity
93.49
Admin
Created at
15th Jun 2023
Updated at
15th Jun 2023