cis-Sesquisabinene hydrate
PubChem CID: 91666343
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| Compound Synonyms | cis-Sesquisabinene hydrate, CHEBI:85087, (2R,5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexan-2-ol, (2R,5R)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo(3.1.0)hexan-2-ol, (2R,5R)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol, (2R,5R)-2-methyl-5-((2S)-6-methylhept-5-en-2-yl)bicyclo(3.1.0)hexan-2-ol, cis-Sesquisabinene hydric acid, IRDFGGRWKUKANK-NEXFUWMNSA-N, trans-7-epi-Sesquisabinene hydrate, Q27158324, 58319-05-4 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,5R)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRDFGGRWKUKANK-NEXFUWMNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | cis-Sesquisabinene hydrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5251063999999994 |
| Inchi | InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m1/s1 |
| Smiles | CC(CCC=C(C)C)[C@]12CC[C@@](C1C2)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all