(-) -Rotundone

CAT: 1596-AR-G02792-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-G02792-02Size:25 Units

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

18374-76-0

Molecular Formula

C15H22O

Molecular Weight

218.34

API Name

Guaiol

Chemical Information

(-)-Rotundone

Rotundone is a sesquiterpenoid.

CAS Number	18374-76-0
PubChem CID	5321003
IUPAC Name	(3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
Molecular Formula	C15H22O
Molecular Weight	218.33
XLogP	3.7
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	362

SMILES

C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C

InChI

InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1

InChIKey

NUWMTBMCSQWPDG-SDDRHHMPSA-N

Chemical Structure

2D Structure

CAS: 18374-76-0

CID: 5321003

Formula: C15H22O

MW: 218.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	218.33
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	218.167065321
Monoisotopic Mass	218.167065321
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	362
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
Compound Is Canonicalized	Yes