Bicyclo(7.2.0)undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)-
PubChem CID: 527418
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| Compound Synonyms | 38284-26-3, Caryophylladienol II, DTXSID10865905, Bicyclo[7.2.0]undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)-, 10,10-DIMETHYL-2,6-BIS(METHYLENE)BICYCLO[7.2.0]UNDECAN-5-OL, Caryophylla-3(15),7(14)-dien-6-ol, 10,10-dimethyl-2,6-dimethylidenebicyclo(7.2.0)undecan-5-ol, 10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol, 10,10-Dimethyl-2,6-bis(methylene)bicyclo(7.2.0)undecan-5-ol, Bicyclo(7.2.0)undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)-, SCHEMBL11307470, DTXCID60814261, NS00057417, Caryophylla-4(12),8(13)-dien-5.alpha.-ol, Q67879771, (1R,5R,9S)-Caryophylla-4(12),8(13)-dien-5.alpha.-ol, Bicyclo[7.2.0]undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)-, (1S,5R,9R)-, Bicyclo[7.2.0]undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)-, [1S-(1R*,5S*,9S*)]-, Bicyclo[7.2.0]undecan-5-ol, 10,10-dimethyl-2,6-dimethylene-, (1S,5R,9R)-(+)-, 253-859-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C)C2CCC2CC1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | OCCCC=C)CCCCC9=C))))CC4)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC(C)C2CCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,10-dimethyl-2,6-dimethylidenebicyclo[7.2.0]undecan-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC(=C)C2CCC2CC1 |
| Inchi Key | CIIYOYPOMGIECX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | caryophylla-2(12),6(13)-dien-5 α-ol (=caryophylladienol–ii), caryophylla-2(12),6(13)-dien-5α-ol (= caryophylladienol ii), caryophylla-2(12),6(13)-dien-5α-ol (=caryophylladienol-ii), caryophylla-3(15),7(14)-dien-6-ol, caryophylla-4(12),8(13)-dien-5-alpha-ol, caryophylladienol ii, caryophylladienol ii, caryophylladienol-ii |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Bicyclo(7.2.0)undecan-5-ol, 10,10-dimethyl-2,6-bis(methylene)- |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3 |
| Smiles | CC1(CC2C1CCC(=C)C(CCC2=C)O)C |
| 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 Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<109::aid-ffj775>3.0.co;2-m - 2. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1426 - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060404 - 4. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 5. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 6. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 7. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232 - 8. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698713 - 9. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 10. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074 - 11. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1397