O-tert-Butyl-carbonyl-4-oxo Myrtenol - CAS 76163-96-7

Catalog:	BB062022
Product Name:	O-tert-Butyl-carbonyl-4-oxo Myrtenol
CAS:	76163-96-7
Synonyms:	2,2-Dimethyl-propanoic Acid (1R)- (6,6-Dimethyl-4-oxobicyclo[3.1.1]hept-2-en-2-yl)methyl Ester

Technical Data

Computed Properties

IUPAC Name:	[(1R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
Description:	Intermediate in the preparation of HU 210 (H673500).
Molecular Weight:	250.33
Molecular Formula:	C15H22O3
Canonical SMILES:	CC1(C2CC1C(=O)C=C2COC(=O)C(C)(C)C)C
InChI:	InChI=1S/C15H22O3/c1-14(2,3)13(17)18-8-9-6-12(16)11-7-10(9)15(11,4)5/h6,10-11H,7-8H2,1-5H3/t10-,11-/m0/s1
InChI Key:	NJIUSKQTOGHXSZ-QWRGUYRKSA-N
Solubility:	Dichloromethane, Ethyl Acetate, Methanol
Appearance:	White Solid
Storage:	4°C

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Complexity:	424
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	250.15689456
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.15689456
Rotatable Bond Count:	4
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3