Pallidol , CAS No.105037-88-5

CAS: 105037-88-5 Cat. No.: P1045839 분자식: C₂₈H₂₂O₆ 분자량: 454.47 PubChem CID: 484757

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

보관 조건

Store at 2-8°C,Argon charged,Desiccated

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

INHIBITOR

이름과 식별자

정식 스마일

C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O

IUPAC Name

(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

InChIKey

YNVJOQCPHWKWSO-ZBVBGGFBSA-N

INCHI

1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1

이성체 SMILES

C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O

PubChem CID

484757

분자량

454.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• External Descriptors: polyphenol - stilbenoid - carbopolycyclic compound

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

화학 및 물리적 특성

• 발화점(°F): Not applicable
• 발화점(°C): Not applicable
• 분자량: 454.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 454.142 Da
• Monoisotopic Mass: 454.142 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 656.000
• 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