(2S,3S,6S,7S)-5-oxatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaene-3,7,10,11,16,17-hexol
PubChem CID: 101593088
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC1C1CCCCC21 |
| Deep Smiles | O[C@@H][C@H]OC[C@H][C@@H]5cc-cc%10ccO)cc6)O))))))cccc6)O))O))))))O |
| Heavy Atom Count | 24.0 |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1OCCC1C1CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,6S,7S)-5-oxatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaene-3,7,10,11,16,17-hexol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1OCCC1c1ccccc1-2 |
| Inchi Key | VOTPLSCESBOZLX-QZWWFDLISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | metasequirin b |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO |
| Compound Name | (2S,3S,6S,7S)-5-oxatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaene-3,7,10,11,16,17-hexol |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O7/c18-10-1-6-7-2-11(19)13(21)4-9(7)16(23)17-15(14(22)5-24-17)8(6)3-12(10)20/h1-4,14-23H,5H2/t14-,15+,16+,17+/m1/s1 |
| Smiles | C1[C@H]([C@H]2[C@H](O1)[C@H](C3=CC(=C(C=C3C4=CC(=C(C=C24)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Reference:ISBN:9788185042084