(1R,2R,3S,5R)-(-)-2,3-Pinanediol - ≥98%(GC) , CAS No.22422-34-0

CAS: 22422-34-0 Cat. No.: R160959 Molecular Weight: 170.25 Beilstein Registry Number: 2039140 EC Number: 686-181-2 PubChem CID: 6553875

GRADE & PURITY ≥98%(GC)

Synonyms

(1R,2R,3S)-pinane-2,3-diol | .ALPHA.-PINENE GLYCOL, CIS- | MFCD09955216 | SCHEMBL8609394 | Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1R,2R,3S,5R)- | CX1157 | (1R,2R,3S, 5R)-(-)-Pinanediol | Pinanediol [INCI] | 2,3-Pinanediol, (1R,2R,3S,5R)- | STL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1R, 2R, 3S)-pinane-2, 3-diol | .ALPHA.-PINENE GLYCOL, CIS- | MFCD09955216 | SCHEMBL8609394 | Bicyclo[3.1.1]heptane-2, 3-diol, 2, 6, 6-trimethyl-, (1R, 2R, 3S, 5R)- | CX1157 | (1R, 2R, 3S, 5R)-(-)-Pinanediol | Pinanediol [INCI] | 2, 3-Pinanediol, (1R, 2R, 3S, 5R)- | STL

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488195849
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195849
• Canonical Smiles: CC1(C2CC1C(C(C2)O)(C)O)C
• IUPAC Name: (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• InChIKey: MOILFCKRQFQVFS-BDNRQGISSA-N
• INCHI: 1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1
• Isomeric SMILES: C[C@]1([C@@H]2C[C@@H](C2(C)C)C[C@@H]1O)O
• WGK Germany: 3
• PubChem CID: 6553875
• Molecular Weight: 170.25
• Beilstein: 2039140
• Reaxy-Rn: 2039144

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives 1,2-diols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pinane monoterpenoid - Bicyclic monoterpenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Specific Rotation[α]: -10° (C=6.5,Toluene)
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 90°C/0.03mmHg(lit.)
• Melt Point(°C): 56 °C
• Molecular Weight: 170.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1