Cedrol formate
PubChem CID: 162002
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| Compound Synonyms | Cedrol formate, Cedryl formate, Cedrenyl formate, 39900-38-4, EINECS 254-693-1, BRN 2526207, DTXSID00865974, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, formate, (3R,3aS,6R,7R,8aS)-, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, formate, (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))-, [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] formate, 1H-3-alpha,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, formate, (3R-(3-alpha,3a-beta,6-alpha,7-beta,8a-alpha))-, 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-formate, (3R,3aS,6R,7R,8aS)-, SCHEMBL3506539, AHZYNUWTBDLJHG-RHBQXOTJSA-N, DTXCID501473261, (3R-(3alpha,3abeta,6alpha,7beta,8aalpha))-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-yl formate |
|---|---|
| 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 | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cedrane and Isocedrane sesquiterpenoids |
| Deep Smiles | O=CO[C@]C)CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] formate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O2 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCCC3(C1)C2 |
| Inchi Key | AHZYNUWTBDLJHG-RHBQXOTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cedryl formate, cedrylformate |
| Esol Class | Moderately soluble |
| Functional Groups | COC=O |
| Compound Name | Cedrol formate |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC=O |
| 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 Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Obliqua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 5. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211491