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Marrubiin

CAT: 0926-XM36381-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-XM36381-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
465-92-9
MDL Number
MFCD08461003
Smiles
C[C@@H]1C[C@@H]2[C@H]3[C@] (CCC[C@@]3 ([C@]1 (CCC4=COC=C4) O) C) (C (=O) O2) C
Molecular Formula
C20H28O4
Molecular Weight
332.43 g/mol
Controlled
No

Chemical Information

Marrubiin

Marrubiin is a gamma-lactone.

CAS Number465-92-9
PubChem CID73401
IUPAC Name(1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
Molecular FormulaC20H28O4
Molecular Weight332.4
XLogP3.7
Topological Polar Surface Area59.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity534
SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C
InChI
InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1
InChIKey
HQLLRHCTVDVUJB-OBHOOXMTSA-N
Chemical Structure
2D Structure
2D structure of Marrubiin
CAS: 465-92-9
CID: 73401
Formula: C20H28O4
MW: 332.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass332.19875937
Monoisotopic Mass332.19875937
Topological Polar Surface Area59.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AB2955Marrubiin
MBS5796390Marrubiin (Marrubium bitter).
HY-N6995RMarrubiin (Standard)

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