Protosappanin B - ≥98% , CAS No.102036-29-3

CAS: 102036-29-3 Cat. No.: B189359 Molecular Weight: 304.295

GRADE & PURITY ≥98%

Synonyms

FT-0689654 | (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol | DTXSID401317139 | (7S)-3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-7-methanol | SCHEMBL164076 | A896916 | MFCD20527297

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

FT-0689654 | (10S)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.0^{2, 7]hexadeca-1(16), 2(7), 3, 5, 12, 14-hexaene-5, 10, 14, 15-tetrol | DTXSID401317139 | (7S)-3, 7, 10, 11-Tetrahydroxy-7, 8-dihydro-6H-dibenzo[b, d]oxocin-7-methanol | SCHEMBL164076 | A896916 | MFCD20527297

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198540
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198540
• Canonical Smiles: C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O
• IUPAC Name: 10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
• InChIKey: QRTYTQTVJQUCEP-UHFFFAOYSA-N
• INCHI: 1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2
• Isomeric SMILES: C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O
• Molecular Weight: 304.295
• Reaxy-Rn: 6068063
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6068063&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Tertiary alcohols 1,2-diols Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Tertiary alcohol - 1,2-diol - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive；Air sensitive
• Molecular Weight: 304.290 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 304.095 Da
• Monoisotopic Mass: 304.095 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1