(+)-Piperitol , CAS No.52151-92-5

CAS: 52151-92-5 Cat. No.: P1027372 PubChem CID: 10247670

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O

IUPAC Name

4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol

InChIKey

VBIRCRCPHNUJAS-AFHBHXEDSA-N

INCHI

1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1

Isomeric SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O

Alternate CAS

52151-92-5

PubChem CID

10247670

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Furanoid lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Furanoid lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanoid lignans
• Alternative Parents: Furofuran lignans Methoxyphenols Benzodioxoles Phenoxy compounds Methoxybenzenes Furofurans Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxolanes Oxacyclic compounds Dialkyl ethers Acetals Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanoid lignan - Furofuran lignan skeleton - Methoxyphenol - Benzodioxole - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Furofuran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Oxolane - Acetal - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.
• 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

• Molecular Weight: 356.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 356.126 Da
• Monoisotopic Mass: 356.126 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 501.000
• 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