(1S,2S,3R,5S)-(+)-Pinanediol - ≥99% , CAS No.18680-27-8

CAS: 18680-27-8 Cat. No.: S102632 Molecular Weight: 170.25 Beilstein Registry Number: 1853591 EC Number: 606-096-6 PubChem CID: 10219606

GRADE & PURITY ≥99%

Synonyms

(+)-2-Hydroxyisopinocampheol | BCP27431 | Pinanediol, (+)- | (1S,2S,3R,5S)-(+)-2,3-pinanediol | (1S,2S,3R,5S)-(+)-2,6,6-trimethylbicyclo(3.1.1)heptane-2,3-diol | (1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol | CX1160 | 2alpha,3alpha-Pinanedi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(+)-2-Hydroxyisopinocampheol | BCP27431 | Pinanediol, (+)- | (1S, 2S, 3R, 5S)-(+)-2, 3-pinanediol | (1S, 2S, 3R, 5S)-(+)-2, 6, 6-trimethylbicyclo(3.1.1)heptane-2, 3-diol | (1S, 2S, 3R, 5S)-2, 6, 6-Trimethylbicyclo[3.1.1]heptane-2, 3-diol | CX1160 | 2alpha, 3alpha-Pinanedi

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504765333
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765333
• Canonical Smiles: CC1(C2CC1C(C(C2)O)(C)O)C
• IUPAC Name: (1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
• InChIKey: MOILFCKRQFQVFS-OORONAJNSA-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-/m0/s1
• Isomeric SMILES: C[C@@]1([C@H]2C[C@H](C2(C)C)C[C@H]1O)O
• WGK Germany: 3
• PubChem CID: 10219606
• Molecular Weight: 170.25
• Beilstein: 1853591
• Reaxy-Rn: 1853591

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)

PREP Prolyl endopeptidase (14 Activities)

Discover Target: PREP

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

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
• Sensitivity: heat sensitive
• Specific Rotation[α]: 9° (C=6.5,Toluene)
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >110°
• Melt Point(°C): 57-59°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