(1S,4R,6R,7Z,11E)-2,7,11-cembratriene-4,6-diol
PubChem CID: 10946717
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| Compound Synonyms | CHEMBL405787, SCHEMBL10021021, 57605-81-9, NSC749374, NSC751727, XH1565, NSC-749374, NSC-751727, HY-114319, CS-0082088, (1S,4R,6R,7Z,11E)-2,7,11-cembratriene-4,6-diol, (1E,5E,7R,9R,10E,12S)-7,9-dihydroxy-1,5,9-trimethyl-12-(prop-2-yl)cyclotetradeca-1,5,10-triene |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIVKDDXPCFBMOV-PZSVDHCGSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.358 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.118 |
| Compound Name | (1S,4R,6R,7Z,11E)-2,7,11-cembratriene-4,6-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.1690380000000005 |
| Inchi | InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H](C[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all