Dihydroactinidiolide
PubChem CID: 6432173
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| Compound Synonyms | 17092-92-1, DIHYDROACTINIDIOLIDE, Actinidiolide, dihydro-, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-, R-DIHYDROACTINIDIOLIDE, (R)-DIHYDROACTINIDIOLIDE, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-, O3M4862R3R, NSC 357087, UNII-O3M4862R3R, DIHYDROACTINIDIOLIDE, (-)-, NSC-357087, (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one, (R)-4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one, dihydroactinidolide, (-)-Dihydroactinidiolide, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)- (9CI, ACI), (7aR)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone (ACI), 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- (8CI), 2(4H)-Benzofur, D-DIHYDROACTINIDIOLIDE, SCHEMBL2186328, (-)-DIHYDROACTINIDIOLIDE, CHEMBL2271637, DTXSID801028845, DIHYDROACTINIDIOLIDE (R)-FORM, MFCD20926295, s3962, AKOS028109299, BZ-6005, CCG-266435, SB45270, DIHYDROACTINIDIOLIDE (R)-FORM [MI], HY-107805, CS-0030680, E77016, Q5276417, 5,6,7,7a-Tetrahydro-4,4-7a-trimethyl-2-(4H)-benzofuranone, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- (VAN), 4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one, (R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CC=C[C@@]O5)C)CCCC6C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMKHDCBNRDRUEB-LLVKDONJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4h)-one, dihydroactinidiolide |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1 |
| Compound Name | Dihydroactinidiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3183314 |
| Inchi | InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1 |
| Smiles | C[C@@]12CCCC(C1=CC(=O)O2)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
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