Myrrhone

CAT: 0926-IHA55183-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-IHA55183-02Size:25 mg

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CAS Number

183551-83-9

Smiles

CN (C) C1=CC=CC=C1CCO

Molecular Formula

C15H16O2

Molecular Weight

228.29 g/mol

Controlled

Chemical Information

(8R)-1,5,8-trimethyl-8,9-dihydro-7H-benzo(e)(1)benzofuran-6-one

Myrrhone has been reported in Commiphora erythraea, Commiphora gileadensis, and other organisms with data available.

CAS Number	183551-83-9
PubChem CID	134715234
IUPAC Name	(8R)-1,5,8-trimethyl-8,9-dihydro-7H-benzo[e][1]benzofuran-6-one
Molecular Formula	C15H16O2
Molecular Weight	228.29
XLogP	3.6
Topological Polar Surface Area	30.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	17
Formal Charge	0
Complexity	325

SMILES

C[C@@H]1CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1

InChI

InChI=1S/C15H16O2/c1-8-4-11-14(12(16)5-8)9(2)6-13-15(11)10(3)7-17-13/h6-8H,4-5H2,1-3H3/t8-/m1/s1

InChIKey

SHEOKDCVBGTHJG-MRVPVSSYSA-N

Chemical Structure

2D Structure

CAS: 183551-83-9

CID: 134715234

Formula: C15H16O2

MW: 228.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.29
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	228.115029749
Monoisotopic Mass	228.115029749
Topological Polar Surface Area	30.2 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	325
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RG-E140219-01	Myrrhone