Microstegiol , CAS No.143246-41-7

CAS: 143246-41-7 Cat. No.: M973389 PubChem CID: 403772

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC1=C2CCCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
• IUPAC Name: (1S)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraen-2-one
• InChIKey: KIXMQGXACFNMEM-FQEVSTJZSA-N
• INCHI: 1S/C20H26O2/c1-12(2)16-11-14-9-8-13(3)15-7-6-10-19(4,5)20(22,17(14)15)18(16)21/h8-9,11-12,22H,6-7,10H2,1-5H3/t20-/m0/s1
• 이성체 SMILES: CC1=C2CCCC([C@@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
• 대체 CAS: 143246-41-7
• PubChem CID: 403772
• NSC 번호: 719245
• MeSH 용어: microstegiol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Tertiary alcohols Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Tertiary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

화학 및 물리적 특성

• 분자량: 298.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 298.193 Da
• Monoisotopic Mass: 298.193 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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