7PT
Summary
| Name: | pentalenolactone |
| Synonyms: | (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9 '-carboxylic acid |
| Formula: | C15 H16 O5 |
| Formal charge: | 0 |
| Formula weight: | 276.285 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydro-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}~{R},7~{S},9~{a}~{S})-7,8-dimethyl-2-oxidanylidene-spiro[4,4~{a},6~{a},7-tetrahydropentaleno[1,6~{a}-c]pyran-1,2'-oxirane]-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C4C3(C=C1C)C2(OC2)C(=O)OCC3C(=C4)C(O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | NUPNVWUYFVEAIT-UJJBCWTCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2C=C([CH]3COC(=O)[C]4(CO4)[C]23C=C1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC1C2C=C(C3C2(C=C1C)C4(CO4)C(=O)OC3)C(=O)O |
