Ramulosin
PubChem CID: 54686269
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| Compound Synonyms | RAMULOSIN, Ramulosine, Ramulosin, (+)-, 29914-01-0, (3R,4aS)-(+)-Ramulosin, R5P547QG18, NSC-112906, 1H-2-Benzopyran-1-one, 3,4,4a,5,6,7-hexahydro-8-hydroxy-3-methyl-, (3R,4aS)-, UNII-R5P547QG18, 1H-2-Benzopyran-1-one, 3,4,4a,5,6,7-hexahydro-8-hydroxy-3-methyl-, (3R-trans)-, Isocoumarin, 3,4,4aalpha,5,6,7-hexahydro-8-hydroxy-3beta-methyl-, (+)-Ramulosin, CHEBI:211454, Q27287825, (3R,4aS)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one, (3S,4AR)-8-hydroxy-3-methyl-3,4,4A,5,6, 7-hexahydro-1h-isochromen-1-one, ISOCOUMARIN, 3,4,4A.ALPHA.,5,6,7-HEXAHYDRO-8-HYDROXY-3.BETA.-METHYL-, InChI=1/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7+/m1/s |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4aS)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQHOYOKXFNTNQZ-RQJHMYQMSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.674 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.394 |
| Compound Name | Ramulosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3053578000000003 |
| Inchi | InChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2CCCC(=C2C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients