Herpetone - ≥95% , CAS No.951677-22-8

CAS: 951677-22-8 Cat. No.: H966269 Formula: C₂₉H₃₀O₉ Peso molecolare: 522.54 PubChem CID: 102004856

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: COC1=CC(=CC(=C1O)CC(=O)C2=CC(=C(C=C2)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC
• IUPAC Name: 2-[5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
• InChIKey: NKRVXSJMQLQTTM-UGOBFYTOSA-N
• INCHI: 1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20-,28+,29+/m0/s1
• Isomeri SMILES: COC1=CC(=CC(=C1O)CC(=O)C2=CC(=C(C=C2)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC
• PubChem CID: 102004856
• Peso molecolare: 522.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Classe: Furanoid lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanoid lignans
• Alternative Parents: Furofuran lignans Stilbenes Alkyl-phenylketones Methoxyphenols Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Furofurans Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxolanes Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanoid lignan - Furofuran lignan skeleton - Stilbene - Alkyl-phenylketone - Methoxyphenol - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Methoxybenzene - Furofuran - Aryl alkyl ketone - Aryl ketone - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxolane - Ketone - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 522.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 522.189 Da
• Monoisotopic Mass: 522.189 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 794.000
• 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