5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl-
PubChem CID: 93639
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| Compound Synonyms | 57345-19-4, 5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl-, dodecahydro-3,8,8,11a-tetramethyl-5H-3,5a-epoxynaphth[2,1-c]oxepin, EINECS 260-686-4, DTXSID3041538, Dodecahydro-3,8,8,11a-tetramethyl-5H-3,5a-epoxynaphth(2,1-c)oxepin, 5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane, 5H-3,5a-Epoxynaphth(2,1-c)oxepin, dodecahydro-3,8,8,11a-tetramethyl-, SCHEMBL1792596, DTXCID1021538, NS00012349, 15,16-Dinorlabdane, 8,13:13,20-diepoxy-, (13S)-, 260-686-4, 5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl-, [3S-(3.alpha.,5a.alpha.,7a.alpha.,11a.beta.,11b.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5,9,13-tetramethyl-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHNCACYNYORRNS-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.845 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.149 |
| Compound Name | 5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.508403199999999 |
| Inchi | InChI=1S/C18H30O2/c1-15(2)8-5-9-16(3)13(15)7-11-18-12-19-17(4,20-18)10-6-14(16)18/h13-14H,5-12H2,1-4H3 |
| Smiles | CC1(CCCC2(C1CCC34C2CCC(O3)(OC4)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients