5-[(1S,3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol
PubChem CID: 16072318
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-[(1S,3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol, MDCTURIGCBTRQI-DYLPIWLKSA-N, 5-(2,3-dimethyltricyclo[2.2.1.0~2,6~]hept-3-yl)-2-methylpent-2-en-1-ol (alpha form) & 2-Methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)pent-2-en-1-ol (beta form), 5-(dimethyl[?]yl)-2-methyl-pent-2-en-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Description | Extractives and their physically modified derivatives. Santalum album, Santalaceae. (SciFinder) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(1S,3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDCTURIGCBTRQI-DYLPIWLKSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.901 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.357 |
| Synonyms | East indian sandalwood oil, Oil of santal, Oils, sandalwood, Sandal oil, Sandalwood oil, Sandalwood oil, east indian, Sandalwood oil, white, Sandalwood oil, yellow, Sandalwood oil, yellow (santalum album l.), Santal oil, Santalum album oil, Santalwood oil, White sandalwood oil, Santalol |
| Compound Name | 5-[(1S,3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.078114400000002 |
| Inchi | InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3, 1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3, 5,13-14,16H,2,4,6-10H2,1,3H3/t11?,12-,13?,14+,15?, 13-,14+,15+/m01/s1 |
| Smiles | CC(=CCC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)CO.CC(=CCC[C@@]1(C2C[C@@H]3C1(C3C2)C)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Longiligulare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients