beta-Caryophyllene alcohol acetate
PubChem CID: 90473619
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| Compound Synonyms | Caryophyllene acetate, 57082-24-3, Caryophyllen acetate, UNII-07YBE5FZ9M, 07YBE5FZ9M, beta-Caryophyllene alcohol acetate, Caryophyllene alcohol acetate, beta-, EINECS 260-555-1, BRN 3138113, 3-06-00-00424 (Beilstein Handbook Reference), Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, 1-acetate, (1R,2S,5R,8S)-, .BETA.-CARYOPHYLLENE ALCOHOL ACETATE, 4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-yl acetate, (1R-(1alpha,2alpha,5beta,8beta))-, Tricyclo[6.3.1.02,5]dodecan-1-ol, 4,4,8-trimethyl-, 1-acetate, (1R,2S,5R,8S)-, Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, acetate, (1R-(1alpha,2alpha,5beta,8beta))-, .BETA.-CARYOPHYLLENE ALCOHOL ACETATE, (+)-, (1R,2S,5R,8S)-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate, [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate, Tricyclo(6.3.1.0(sup 2,5))dodecan-1-ol, 4,4,8-trimethyl-, acetate, (1R-(1-alpha,2-alpha,5-beta,8-beta))-, TRICYCLO(6.3.1.02,5)DODECAN-1-OL, 4,4,8-TRIMETHYL-, ACETATE, (1R-(1.ALPHA.,2.ALPHA.,5.BETA.,8.BETA.))-, Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, acetate, (1R,2S,5R,8S)-, 4,4,8-trimethyltricyclo(6.3.1.0^(2,5))dodecan-1-yl acetate, 4,4,8-trimethyltricyclo[6.3.1.0^{2,5}]dodecan-1-yl acetate, DTXSID2052233, SJDDHMSVZMBJPH-YQFWSFKMSA-N, BETA-CARYOPHYLLENE ALCOHOL ACETATE, (+)-, Q27236329, (1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate, (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-yl acetate, 260-555-1 |
|---|---|
| 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 | C1CC2CCC3CCC3C(C1)C2 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@]CCC[C@@]C6)C)CC[C@@H][C@@H]9CC4C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CC2CCC3CCC3C(C1)C2 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC3C(C1)C2 |
| Inchi Key | SJDDHMSVZMBJPH-YQFWSFKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | caryophyllene acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | beta-Caryophyllene alcohol acetate |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1 |
| Smiles | CC(=O)O[C@]12CCC[C@](C1)(CC[C@@H]3[C@@H]2CC3(C)C)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 Neolitsea Fischeri (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700012 - 2. Outgoing r'ship
FOUND_INto/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987 - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699919 - 4. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1639552