((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol
PubChem CID: 91714964
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| Compound Synonyms | .beta.-Acoradienol, KBMDEJULGPFFGC-UHFFFAOYSA-N, ((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol, Spiro[4.5]dec-7-ene-8-methanol, 1-methyl-4-(1-methylethenyl)-, (1R,4S,5R)-, Spiro[4.5]dec-7-ene-8-methanol, 1-methyl-4-(1-methylethenyl)-, [1R-(1.alpha.,4.beta.,5.alpha.)]- |
|---|---|
| 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 | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | OCC=CCCCC6))CC)CCC5C=C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-8-en-8-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCC2(CC1)CCCC2 |
| Inchi Key | KBMDEJULGPFFGC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | β-acoradienol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | ((1R,4S,5R)-1-Methyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-en-8-yl)methanol |
| 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/c1-11(2)14-5-4-12(3)15(14)8-6-13(10-16)7-9-15/h6,12,14,16H,1,4-5,7-10H2,2-3H3 |
| Smiles | CC1CCC(C12CCC(=CC2)CO)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 Clinopodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700100 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.820673 - 5. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596 - 6. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1189856