CID 15126296
PubChem CID: 15126296
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| Compound Synonyms | DTXSID901317708, 139906-04-0, (3R,8S)-3-Hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3CCCCC3C12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | COcccC[C@H]C)OC=O)c6cc%10C[C@@H]O)CO6)C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1OCCC2CCC3CCCOC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,8S)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O5 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccc3c(c21)OCCC3 |
| Inchi Key | BWHXOOBBSCGLBC-QPUJVOFHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | coriandrone b |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cOC |
| Compound Name | CID 15126296 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(17)16(2,3)21-14(10)13(9)15(18)20-8/h6,8,12,17H,5,7H2,1-4H3/t8-,12+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C3C[C@H](C(OC3=C2C(=O)O1)(C)C)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172362133; ISBN:9788185042145