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Carvacrol-b-D-glucuronide

CAT: 0572-TRC-C184265-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C184265-50MGSize:50 mg
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CAS Number
1642562-02-4
Synonyms
2-Methyl-5-(1-methylethyl)Phenyl-beta-D-glucopyranosiduronic Acid;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC(C)c1ccc(C)c(O[C@@H]2O[C@@H]([C@@H](O)C(O)[C@H]2O)C(=O)O)c1
Molecular Formula
C16H22O7
Molecular Weight
326.34
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Carvacrol-b-D-glucuronide
CAS Number1642562-02-4
PubChem CID169435741
IUPAC Name(2S,3S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxane-2-carboxylic acid
Molecular FormulaC16H22O7
Molecular Weight326.34
XLogP1.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity413
SMILES
CC1=C(C=C(C=C1)C(C)C)O[C@H]2[C@@H](C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11?,12-,13+,14-,16+/m0/s1
InChIKey
TZRSIUKJGIWYEN-ZXLQMTARSA-N
Chemical Structure
2D Structure
2D structure of Carvacrol-b-D-glucuronide
CAS: 1642562-02-4
CID: 169435741
Formula: C16H22O7
MW: 326.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.34
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass326.13655304
Monoisotopic Mass326.13655304
Topological Polar Surface Area116 Ų
Heavy Atom Count23
Formal Charge0
Complexity413
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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