7PF
Summary
| Name: | pentalenolactone F |
| Synonyms: | (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid |
| Formula: | C15 H18 O5 |
| Formal charge: | 0 |
| Formula weight: | 278.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid |
| OpenEye OEToolkits | 2.0.5 | (1~{R},4~{a}~{R},6~{a}~{S},9~{a}~{R})-8,8-dimethyl-2-oxidanylidene-spiro[4~{a},6~{a},7,9-tetrahydro-4~{H}-pentaleno[1,6~{a}-c]pyran-1,2'-oxirane]-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2C3C=C(C(O)=O)C4COC(C1(CO1)C34CC2(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | UUDKOVSZNMZKND-BDAURDKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)C[CH]2C=C([CH]3COC(=O)[C]4(CO4)[C]23C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1(CC2C=C(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O)C |
