9-Keto-Cannabinoid Methyl Ether

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6aR,10aR)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

2.1.2 InChI

InChI=1S/C21H30O3/c1-5-6-7-8-14-11-18(23-4)20-16-13-15(22)9-10-17(16)21(2,3)24-19(20)12-14/h11-12,16-17H,5-10,13H2,1-4H3/t16-,17-/m1/s1

2.1.3 InChI Key

JVCWJGIDSNOHET-IAGOWNOFSA-N

2.1.4 Canonical SMILES

CCCCCC1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)OC

2.1.5 Isomeric SMILES

CCCCCC1=CC2=C([C@@H]3CC(=O)CC[C@H]3C(O2)(C)C)C(=C1)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 9-kcme

2.2.2 Depositor-Supplied Synonyms

1. 135415-65-5

2. 9-kcme

3. Dtxsid10928983

4. (6ar,10ar)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6ah-benzo[c]chromen-9-one

5. 9h-dibenzo(b,d)pyran-9-one, 6,6a,7,8,10,10a-hexahydro-1-methoxy-6,6-dimethyl-3-pentyl-, Trans-(+-)-

6. 1-methoxy-6,6-dimethyl-3-pentyl-6,6a,7,8,10,10a-hexahydro-9h-dibenzo[b,d]pyran-9-one

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₃
Molecular Weight	330.5 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	330.21949481 g/mol
Monoisotopic Mass	330.21949481 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	444
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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