(8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6H,7H,8H,9H-naphtho[2,3-b]furan-4-one
PubChem CID: 101289704
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| Compound Synonyms | Curcolone, 17015-43-9, V7952LU6NQ, DTXSID901318601, DA-52166, HY-119735, CS-0077898, 10alpha-Eudesma-4,7,11-trien-6-one, 8,12-epoxy-1alpha-hydroxy-, (+)-, (8S,8aS)-7,8,8a,9-Tetrahydro-8-hydroxy-3,5,8a-trimethylnaphtho[2,3-b]furan-4(6H)-one, (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-4H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-one, (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one, (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6H,7H,8H,9H-naphtho[2,3-b]furan-4-one, Naphtho[2,3-b]furan-4(6H)-one, 7,8,8a,9-tetrahydro-8-hydroxy-3,5,8a-trimethyl-, (8S,8aS)-, Naphtho[2,3-b]furan-4(6H)-one, 7,8,8a,9-tetrahydro-8-hydroxy-3,5,8a-trimethyl-, (8S-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CC=O)ccC[C@@]6[C@H]CC%10))O))C)))occ5C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2OCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1C2=CCCCC2Cc2occc21 |
| Inchi Key | PFIXJSCFTAVWBW-XHDPSFHLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | nehipetol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)C(C)=C(C)C, coc |
| Compound Name | (8S,8aS)-8-hydroxy-3,5,8a-trimethyl-6H,7H,8H,9H-naphtho[2,3-b]furan-4-one |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3/t11-,15+/m0/s1 |
| Smiles | CC1=C2C(=O)C3=C(C[C@@]2([C@H](CC1)O)C)OC=C3C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Hindostana (Plant) Rel Props:Reference:ISBN:9788185042084