Valerena-4,7(11)-diene
PubChem CID: 58067884
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| Compound Synonyms | valerena-4,7(11)-diene, valerena-1,10-diene, (4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene, CHEBI:68625, (4S,7R,7aR)-3,7-dimethyl-4-(3,3-dimethylallyl)-2,4,5,6,7,7a-hexahydro-1H-indene, 351222-66-7, 1H-Indene, 2,4,5,6,7,7a-hexahydro-3,7-dimethyl-4-(2-methyl-1-propen-1-yl)-, (4S,7R,7aR)-, 1H-Indene, 2,4,5,6,7,7a-hexahydro-3,7-dimethyl-4-(2-methyl-1-propenyl)-, (4S,7R,7aR)-, HY-N12715, CS-1047405, C20480, G89132, Q27137054, (4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZZFDMZYIBWOOA-KWCYVHTRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.164 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.778 |
| Compound Name | Valerena-4,7(11)-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9075133999999996 |
| Inchi | InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients