1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5-dimethyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

2.1.2 InChI

InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m1/s1

2.1.3 InChI Key

RNRHMQWZFJXKLZ-XUWXXGDYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1C)O)C2CC3CCC2(C3(C)C)C

2.1.5 Isomeric SMILES

CC1=CC(=C(C=C1C)O)[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Xibornolum

2. Xibornol (inn)

3. Schembl1651663

4. Chebi:131713

5. D07433

6. 4,5-dimethyl-2-[(1s,2r,4r)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆O
Molecular Weight	258.4 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	258.198365449 g/mol
Monoisotopic Mass	258.198365449 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	361
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Bactacine