(-)-Ambroxide - 10mM in DMSO , CAS No.6790-58-5

CAS: 6790-58-5 Cat. No.: A425409 Formula: C₁₆H₂₈O Molecular Weight: 236.4 EC Number: 229-861-2

GRADE & PURITY 10mM in DMSO

Synonyms

(-)-Ambroxide, >=99% | AMBROFIX | YPZUZOLGGMJZJO-LQKXBSAESA-N | Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)- | (-)-ambrox | ?3,5,5-TRIMETHYLCYCLOHEXANE-1,2-DIONE | DTXSID0047113 | TD34B3O8M9 | UNII-K60YJF1E9A | 1,5,5,9-Tetra

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Product Application：

(-)-Ambroxide is one of the most important components of natural Ambergris and is useful for making amber fragrance. 

Specifications

Synonyms

(-)-Ambroxide, >=99% | AMBROFIX | YPZUZOLGGMJZJO-LQKXBSAESA-N | Naphtho(2,1-b)furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)- | (-)-ambrox | ?3,5,5-TRIMETHYLCYCLOHEXANE-1,2-DIONE | DTXSID0047113 | TD34B3O8M9 | UNII-K60YJF1E9A | 1,5,5,9-Tetra

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Pubchem Sid

528752739

Canonical Smiles

CC1(CCCC2(C1CCC3(C2CCO3)C)C)C

IUPAC Name

(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

InChIKey

YPZUZOLGGMJZJO-LQKXBSAESA-N

INCHI

1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1

Isomeric SMILES

C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C

WGK Germany

1

Molecular Weight

236.4

Reaxy-Rn

117672

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=117672&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Tetrahydrofurans Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Naphthofuran - Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: organic heterotricyclic compound - diterpenoid

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

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: -25° (C=1,CHCl3)
• Melt Point(°C): 77 °C
• Molecular Weight: 236.390 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 236.214 Da
• Monoisotopic Mass: 236.214 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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