Incensole oxide
PubChem CID: 90470329
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| Compound Synonyms | Incensole oxide, Incensol oxide, ARTVDMKLQDTMGX-CHHVJCJISA-N, 1-Isopropyl-5,9,13-trimethyl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol, 4,16-Dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol, 1-isopropyl-5,9,13-trimethyl-, (-)-, 4,16-Dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol, 5,9,13-trimethyl-1-(1-methylethyl)- |
|---|---|
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8Z)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARTVDMKLQDTMGX-CHHVJCJISA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Incensole oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9784318 |
| Inchi | InChI=1S/C20H34O3/c1-14(2)20-12-11-18(4,23-20)16(21)9-8-15(3)7-6-10-19(5)17(13-20)22-19/h7,14,16-17,21H,6,8-13H2,1-5H3/b15-7- |
| Smiles | C/C/1=C/CCC2(C(O2)CC3(CCC(O3)(C(CC1)O)C)C(C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all